GENERAL INFO

Title: /PEtAm2Ph2iPr4_doublet PEtAm2Ph2iPr4_C2_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452078
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C26H38N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1448.44065169 Eh

Energy Value Units
H53CC 1.0840927 Eh
H54CC 1.08394149 Eh
H55CC 1.08354493 Eh
H56CC 1.0836913 Eh
C13CC 119.08382943 Eh
H13CC 119.6496929 Eh
C14CC 120.8696859 Eh
H14CC 120.05241021 Eh
C15CC 119.89882189 Eh
H15CC 119.47642011 Eh
C16CC 120.88205626 Eh
C51CC 121.17710217 Eh
C52CC 119.49993505 Eh
H51CC 107.39681939 Eh
H52CC 107.93741585 Eh
C53CC 111.41196058 Eh
C54CC 110.80313225 Eh
C55CC 111.03821443 Eh
C56CC 111.15195324 Eh
H53ACC 110.12191697 Eh
H53BCC 111.05299799 Eh
H53CCC 110.85581432 Eh
H54ACC 110.25355149 Eh
H54BCC 110.58048196 Eh
H54CCC 110.85838216 Eh
H55ACC 110.15975588 Eh
H55BCC 110.94141869 Eh
H55CCC 110.62471543 Eh
H56ACC 110.16665481 Eh
H56BCC 110.81527387 Eh
H56CCC 110.90809325 Eh
C13CCN 179.66817855 Eh
H13CCC 179.82137108 Eh
C14CCC -0.0673236 Eh
H14CCC 180.00186436 Eh
C15CCC 0.14475212 Eh
H15CCC 179.82057962 Eh
C16CCC -0.07309503 Eh
C51CCN -0.86038051 Eh
C52CCC 179.65628808 Eh
H51CCC 2.58765689 Eh
H52CCC -0.13024738 Eh
C53CCC 121.17380997 Eh
C54CCC -115.28124056 Eh
C55CCC 117.80324542 Eh
C56CCC -118.64686473 Eh
H53ACCC 183.60720904 Eh
H53BCCC 63.9815194 Eh
H53CCCC -56.37094877 Eh
H54ACCC 177.5170646 Eh
H54BCCC 57.57023273 Eh
H54CCCC -62.68460202 Eh
H55ACCC 182.76319391 Eh
H55BCCC 62.99080423 Eh
H55CCCC -57.36387817 Eh
H56ACCC 176.79226175 Eh
H56BCCC 56.69897768 Eh
H56CCCC -63.55686126 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7578

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5553 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2348 -181.2961 -193.5861 -0.3202 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1448.44065169 Eh
Zero-point correction 0.633258 Eh
Thermal correction to Energy 0.663149 Eh
Thermal correction to Enthalpy 0.664093 Eh
Thermal correction to Gibbs Free Energy 0.569695 Eh
Sum of electronic and zero-point Energies -1447.807393 Eh
Sum of electronic and thermal Energies -1447.777502 Eh
Sum of electronic and thermal Enthalpies -1447.776558 Eh
Sum of electronic and thermal Free Energies -1447.870956 Eh

Energy Value Units
H53CC 1.0840927 Eh
H54CC 1.08394149 Eh
H55CC 1.08354493 Eh
H56CC 1.0836913 Eh
C13CC 119.08382943 Eh
H13CC 119.6496929 Eh
C14CC 120.8696859 Eh
H14CC 120.05241021 Eh
C15CC 119.89882189 Eh
H15CC 119.47642011 Eh
C16CC 120.88205626 Eh
C51CC 121.17710217 Eh
C52CC 119.49993505 Eh
H51CC 107.39681939 Eh
H52CC 107.93741585 Eh
C53CC 111.41196058 Eh
C54CC 110.80313225 Eh
C55CC 111.03821443 Eh
C56CC 111.15195324 Eh
H53ACC 110.12191697 Eh
H53BCC 111.05299799 Eh
H53CCC 110.85581432 Eh
H54ACC 110.25355149 Eh
H54BCC 110.58048196 Eh
H54CCC 110.85838216 Eh
H55ACC 110.15975588 Eh
H55BCC 110.94141869 Eh
H55CCC 110.62471543 Eh
H56ACC 110.16665481 Eh
H56BCC 110.81527387 Eh
H56CCC 110.90809325 Eh
C13CCN 179.66817855 Eh
H13CCC 179.82137108 Eh
C14CCC -0.0673236 Eh
H14CCC 180.00186436 Eh
C15CCC 0.14475212 Eh
H15CCC 179.82057962 Eh
C16CCC -0.07309503 Eh
C51CCN -0.86038051 Eh
C52CCC 179.65628808 Eh
H51CCC 2.58765689 Eh
H52CCC -0.13024738 Eh
C53CCC 121.17380997 Eh
C54CCC -115.28124056 Eh
C55CCC 117.80324542 Eh
C56CCC -118.64686473 Eh
H53ACCC 183.60720904 Eh
H53BCCC 63.9815194 Eh
H53CCCC -56.37094877 Eh
H54ACCC 177.5170646 Eh
H54BCCC 57.57023273 Eh
H54CCCC -62.68460202 Eh
H55ACCC 182.76319391 Eh
H55BCCC 62.99080423 Eh
H55CCCC -57.36387817 Eh
H56ACCC 176.79226175 Eh
H56BCCC 56.69897768 Eh
H56CCCC -63.55686126 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5553 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2348 -181.2961 -193.5861 -0.3202 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1456.31573248 Eh

Energy Value Units
H53CC 1.08547184 Eh
H54CC 1.08574883 Eh
H55CC 1.08447556 Eh
H56CC 1.08536639 Eh
C13CC 118.66736907 Eh
H13CC 119.65998458 Eh
C14CC 121.10808401 Eh
H14CC 120.09440237 Eh
C15CC 119.82426563 Eh
H15CC 119.21778481 Eh
C16CC 121.1566719 Eh
C51CC 122.11858128 Eh
C52CC 118.9768098 Eh
H51CC 107.52420536 Eh
H52CC 107.99694175 Eh
C53CC 111.93447039 Eh
C54CC 111.56460672 Eh
C55CC 111.78651935 Eh
C56CC 111.68983413 Eh
H53ACC 110.27080809 Eh
H53BCC 111.93253904 Eh
H53CCC 111.28526665 Eh
H54ACC 110.38704466 Eh
H54BCC 111.03620967 Eh
H54CCC 111.67402296 Eh
H55ACC 110.27534106 Eh
H55BCC 111.7649867 Eh
H55CCC 111.06815236 Eh
H56ACC 110.33022887 Eh
H56BCC 111.29065646 Eh
H56CCC 111.74700691 Eh
C13CCN 180.00117143 Eh
H13CCC 179.70479575 Eh
C14CCC -0.2028676 Eh
H14CCC 179.98432587 Eh
C15CCC 0.00488334 Eh
H15CCC 180.00024647 Eh
C16CCC 0.10980498 Eh
C51CCN -0.21852042 Eh
C52CCC 180.00387825 Eh
H51CCC 2.65915668 Eh
H52CCC 0.33932303 Eh
C53CCC 120.36238614 Eh
C54CCC -114.62981657 Eh
C55CCC 117.63015842 Eh
C56CCC -117.41276915 Eh
H53ACCC 184.84981254 Eh
H53BCCC 65.19866193 Eh
H53CCCC -55.34229175 Eh
H54ACCC 176.45195061 Eh
H54BCCC 56.67754952 Eh
H54CCCC -63.80283882 Eh
H55ACCC 183.93781826 Eh
H55BCCC 64.22400296 Eh
H55CCCC -56.38341961 Eh
H56ACCC 175.52290455 Eh
H56BCCC 55.60012379 Eh
H56CCCC -64.81185302 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7018 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8686 -178.2728 -191.3857 -0.3922 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1456.31573248 Eh
Zero-point correction 0.631427 Eh
Thermal correction to Energy 0.661459 Eh
Thermal correction to Enthalpy 0.662404 Eh
Thermal correction to Gibbs Free Energy 0.568908 Eh
Sum of electronic and zero-point Energies -1455.684306 Eh
Sum of electronic and thermal Energies -1455.654273 Eh
Sum of electronic and thermal Enthalpies -1455.653329 Eh
Sum of electronic and thermal Free Energies -1455.746824 Eh

Energy Value Units
H53CC 1.08547184 Eh
H54CC 1.08574883 Eh
H55CC 1.08447556 Eh
H56CC 1.08536639 Eh
C13CC 118.66736907 Eh
H13CC 119.65998458 Eh
C14CC 121.10808401 Eh
H14CC 120.09440237 Eh
C15CC 119.82426563 Eh
H15CC 119.21778481 Eh
C16CC 121.1566719 Eh
C51CC 122.11858128 Eh
C52CC 118.9768098 Eh
H51CC 107.52420536 Eh
H52CC 107.99694175 Eh
C53CC 111.93447039 Eh
C54CC 111.56460672 Eh
C55CC 111.78651935 Eh
C56CC 111.68983413 Eh
H53ACC 110.27080809 Eh
H53BCC 111.93253904 Eh
H53CCC 111.28526665 Eh
H54ACC 110.38704466 Eh
H54BCC 111.03620967 Eh
H54CCC 111.67402296 Eh
H55ACC 110.27534106 Eh
H55BCC 111.7649867 Eh
H55CCC 111.06815236 Eh
H56ACC 110.33022887 Eh
H56BCC 111.29065646 Eh
H56CCC 111.74700691 Eh
C13CCN 180.00117143 Eh
H13CCC 179.70479575 Eh
C14CCC -0.2028676 Eh
H14CCC 179.98432587 Eh
C15CCC 0.00488334 Eh
H15CCC 180.00024647 Eh
C16CCC 0.10980498 Eh
C51CCN -0.21852042 Eh
C52CCC 180.00387825 Eh
H51CCC 2.65915668 Eh
H52CCC 0.33932303 Eh
C53CCC 120.36238614 Eh
C54CCC -114.62981657 Eh
C55CCC 117.63015842 Eh
C56CCC -117.41276915 Eh
H53ACCC 184.84981254 Eh
H53BCCC 65.19866193 Eh
H53CCCC -55.34229175 Eh
H54ACCC 176.45195061 Eh
H54BCCC 56.67754952 Eh
H54CCCC -63.80283882 Eh
H55ACCC 183.93781826 Eh
H55BCCC 64.22400296 Eh
H55CCCC -56.38341961 Eh
H56ACCC 175.52290455 Eh
H56BCCC 55.60012379 Eh
H56CCCC -64.81185302 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7018 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8686 -178.2728 -191.3857 -0.3922 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1456.33473684 Eh

Energy Value Units
H53CC 1.08571265 Eh
H54CC 1.08602957 Eh
H55CC 1.0846583 Eh
H56CC 1.08559317 Eh
C13CC 118.63260379 Eh
H13CC 119.72731375 Eh
C14CC 121.11492126 Eh
H14CC 120.09575657 Eh
C15CC 119.81834976 Eh
H15CC 119.14679832 Eh
C16CC 121.16001564 Eh
C51CC 122.15263764 Eh
C52CC 119.00660148 Eh
H51CC 107.51598703 Eh
H52CC 107.94277915 Eh
C53CC 111.97050972 Eh
C54CC 111.65208987 Eh
C55CC 111.85324019 Eh
C56CC 111.7393381 Eh
H53ACC 110.18591388 Eh
H53BCC 111.96103279 Eh
H53CCC 111.354011 Eh
H54ACC 110.29926202 Eh
H54BCC 111.13226574 Eh
H54CCC 111.6882337 Eh
H55ACC 110.19834619 Eh
H55BCC 111.77456866 Eh
H55CCC 111.15706018 Eh
H56ACC 110.24786842 Eh
H56BCC 111.36739382 Eh
H56CCC 111.77922499 Eh
C13CCN 179.98754453 Eh
H13CCC 179.70052606 Eh
C14CCC -0.21126198 Eh
H14CCC 179.9586141 Eh
C15CCC -0.01552498 Eh
H15CCC 180.00551709 Eh
C16CCC 0.121709 Eh
C51CCN -0.14940005 Eh
C52CCC 180.06967709 Eh
H51CCC 2.42889793 Eh
H52CCC 0.43631055 Eh
C53CCC 120.111956 Eh
C54CCC -114.89177406 Eh
C55CCC 117.74798728 Eh
C56CCC -117.31427934 Eh
H53ACCC 184.95404799 Eh
H53BCCC 65.34850031 Eh
H53CCCC -55.24925682 Eh
H54ACCC 176.21098831 Eh
H54BCCC 56.42898391 Eh
H54CCCC -64.12699806 Eh
H55ACCC 184.12314678 Eh
H55BCCC 64.48605413 Eh
H55CCCC -56.20253445 Eh
H56ACCC 175.33930539 Eh
H56BCCC 55.42334041 Eh
H56CCCC -65.05225481 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7690

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8477 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8283 -182.5914 -194.9551 -0.2980 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1456.33473684 Eh
Zero-point correction 0.630106 Eh
Thermal correction to Energy 0.660181 Eh
Thermal correction to Enthalpy 0.661125 Eh
Thermal correction to Gibbs Free Energy 0.567622 Eh
Sum of electronic and zero-point Energies -1455.704631 Eh
Sum of electronic and thermal Energies -1455.674556 Eh
Sum of electronic and thermal Enthalpies -1455.673612 Eh
Sum of electronic and thermal Free Energies -1455.767115 Eh

Energy Value Units
H53CC 1.08571265 Eh
H54CC 1.08602957 Eh
H55CC 1.0846583 Eh
H56CC 1.08559317 Eh
C13CC 118.63260379 Eh
H13CC 119.72731375 Eh
C14CC 121.11492126 Eh
H14CC 120.09575657 Eh
C15CC 119.81834976 Eh
H15CC 119.14679832 Eh
C16CC 121.16001564 Eh
C51CC 122.15263764 Eh
C52CC 119.00660148 Eh
H51CC 107.51598703 Eh
H52CC 107.94277915 Eh
C53CC 111.97050972 Eh
C54CC 111.65208987 Eh
C55CC 111.85324019 Eh
C56CC 111.7393381 Eh
H53ACC 110.18591388 Eh
H53BCC 111.96103279 Eh
H53CCC 111.354011 Eh
H54ACC 110.29926202 Eh
H54BCC 111.13226574 Eh
H54CCC 111.6882337 Eh
H55ACC 110.19834619 Eh
H55BCC 111.77456866 Eh
H55CCC 111.15706018 Eh
H56ACC 110.24786842 Eh
H56BCC 111.36739382 Eh
H56CCC 111.77922499 Eh
C13CCN 179.98754453 Eh
H13CCC 179.70052606 Eh
C14CCC -0.21126198 Eh
H14CCC 179.9586141 Eh
C15CCC -0.01552498 Eh
H15CCC 180.00551709 Eh
C16CCC 0.121709 Eh
C51CCN -0.14940005 Eh
C52CCC 180.06967709 Eh
H51CCC 2.42889793 Eh
H52CCC 0.43631055 Eh
C53CCC 120.111956 Eh
C54CCC -114.89177406 Eh
C55CCC 117.74798728 Eh
C56CCC -117.31427934 Eh
H53ACCC 184.95404799 Eh
H53BCCC 65.34850031 Eh
H53CCCC -55.24925682 Eh
H54ACCC 176.21098831 Eh
H54BCCC 56.42898391 Eh
H54CCCC -64.12699806 Eh
H55ACCC 184.12314678 Eh
H55BCCC 64.48605413 Eh
H55CCCC -56.20253445 Eh
H56ACCC 175.33930539 Eh
H56BCCC 55.42334041 Eh
H56CCCC -65.05225481 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7690

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8477 1.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8283 -182.5914 -194.9551 -0.2980 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1464.51121868 Eh

Energy Value Units
H53CC 1.09601404 Eh
H54CC 1.09683926 Eh
H55CC 1.09509694 Eh
H56CC 1.096484 Eh
C13CC 118.59023439 Eh
H13CC 119.39408766 Eh
C14CC 121.17082194 Eh
H14CC 120.13069646 Eh
C15CC 119.77262961 Eh
H15CC 119.37930582 Eh
C16CC 121.27195475 Eh
C51CC 121.85395921 Eh
C52CC 119.14136405 Eh
H51CC 107.11065303 Eh
H52CC 107.91964593 Eh
C53CC 112.01850771 Eh
C54CC 111.36787821 Eh
C55CC 111.67316672 Eh
C56CC 111.63987041 Eh
H53ACC 110.38001343 Eh
H53BCC 111.79310672 Eh
H53CCC 111.39592471 Eh
H54ACC 110.50189051 Eh
H54BCC 111.00366601 Eh
H54CCC 111.51353164 Eh
H55ACC 110.37807712 Eh
H55BCC 111.66081943 Eh
H55CCC 110.99311608 Eh
H56ACC 110.47404567 Eh
H56BCC 111.39903252 Eh
H56CCC 111.55926088 Eh
C13CCN 179.75868238 Eh
H13CCC 179.71463553 Eh
C14CCC -0.17394599 Eh
H14CCC 180.05380982 Eh
C15CCC 0.18905681 Eh
H15CCC 179.77357075 Eh
C16CCC -0.00753218 Eh
C51CCN -0.67509164 Eh
C52CCC 179.78739131 Eh
H51CCC 3.72025297 Eh
H52CCC 1.01706406 Eh
C53CCC 121.68162018 Eh
C54CCC -113.29519351 Eh
C55CCC 118.01918386 Eh
C56CCC -117.05719122 Eh
H53ACCC 184.23477962 Eh
H53BCCC 64.67243408 Eh
H53CCCC -55.74002218 Eh
H54ACCC 177.75374743 Eh
H54BCCC 57.8567289 Eh
H54CCCC -62.46718914 Eh
H55ACCC 182.53903624 Eh
H55BCCC 62.7898969 Eh
H55CCCC -57.70661541 Eh
H56ACCC 176.40988067 Eh
H56BCCC 56.25150091 Eh
H56CCCC -63.96951106 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6852 1.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6538 -176.8264 -187.5538 -0.6692 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1464.51121868 Eh
Zero-point correction 0.590914 Eh
Thermal correction to Energy 0.622795 Eh
Thermal correction to Enthalpy 0.623739 Eh
Thermal correction to Gibbs Free Energy 0.525912 Eh
Sum of electronic and zero-point Energies -1463.920305 Eh
Sum of electronic and thermal Energies -1463.888423 Eh
Sum of electronic and thermal Enthalpies -1463.887479 Eh
Sum of electronic and thermal Free Energies -1463.985306 Eh

Energy Value Units
H53CC 1.09601404 Eh
H54CC 1.09683926 Eh
H55CC 1.09509694 Eh
H56CC 1.096484 Eh
C13CC 118.59023439 Eh
H13CC 119.39408766 Eh
C14CC 121.17082194 Eh
H14CC 120.13069646 Eh
C15CC 119.77262961 Eh
H15CC 119.37930582 Eh
C16CC 121.27195475 Eh
C51CC 121.85395921 Eh
C52CC 119.14136405 Eh
H51CC 107.11065303 Eh
H52CC 107.91964593 Eh
C53CC 112.01850771 Eh
C54CC 111.36787821 Eh
C55CC 111.67316672 Eh
C56CC 111.63987041 Eh
H53ACC 110.38001343 Eh
H53BCC 111.79310672 Eh
H53CCC 111.39592471 Eh
H54ACC 110.50189051 Eh
H54BCC 111.00366601 Eh
H54CCC 111.51353164 Eh
H55ACC 110.37807712 Eh
H55BCC 111.66081943 Eh
H55CCC 110.99311608 Eh
H56ACC 110.47404567 Eh
H56BCC 111.39903252 Eh
H56CCC 111.55926088 Eh
C13CCN 179.75868238 Eh
H13CCC 179.71463553 Eh
C14CCC -0.17394599 Eh
H14CCC 180.05380982 Eh
C15CCC 0.18905681 Eh
H15CCC 179.77357075 Eh
C16CCC -0.00753218 Eh
C51CCN -0.67509164 Eh
C52CCC 179.78739131 Eh
H51CCC 3.72025297 Eh
H52CCC 1.01706406 Eh
C53CCC 121.68162018 Eh
C54CCC -113.29519351 Eh
C55CCC 118.01918386 Eh
C56CCC -117.05719122 Eh
H53ACCC 184.23477962 Eh
H53BCCC 64.67243408 Eh
H53CCCC -55.74002218 Eh
H54ACCC 177.75374743 Eh
H54BCCC 57.8567289 Eh
H54CCCC -62.46718914 Eh
H55ACCC 182.53903624 Eh
H55BCCC 62.7898969 Eh
H55CCCC -57.70661541 Eh
H56ACCC 176.40988067 Eh
H56BCCC 56.25150091 Eh
H56CCCC -63.96951106 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6852 1.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6538 -176.8262 -187.5538 -0.6692 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1464.54375794 Eh

Energy Value Units
H53CC 1.09652958 Eh
H54CC 1.09733444 Eh
H55CC 1.09556145 Eh
H56CC 1.09693873 Eh
C13CC 118.55144809 Eh
H13CC 119.49020662 Eh
C14CC 121.18591763 Eh
H14CC 120.13118188 Eh
C15CC 119.76530586 Eh
H15CC 119.28091857 Eh
C16CC 121.27903696 Eh
C51CC 121.89982182 Eh
C52CC 119.16713366 Eh
H51CC 107.15545078 Eh
H52CC 107.90794883 Eh
C53CC 112.11434225 Eh
C54CC 111.44850406 Eh
C55CC 111.76236289 Eh
C56CC 111.70130297 Eh
H53ACC 110.28463102 Eh
H53BCC 111.79295554 Eh
H53CCC 111.44119181 Eh
H54ACC 110.42317185 Eh
H54BCC 111.08447286 Eh
H54CCC 111.46574352 Eh
H55ACC 110.3127363 Eh
H55BCC 111.62562964 Eh
H55CCC 111.06381192 Eh
H56ACC 110.37772924 Eh
H56BCC 111.43854778 Eh
H56CCC 111.56130539 Eh
C13CCN 179.75521267 Eh
H13CCC 179.72106494 Eh
C14CCC -0.13206989 Eh
H14CCC 179.9673588 Eh
C15CCC 0.08754001 Eh
H15CCC 179.85366627 Eh
C16CCC -0.00162253 Eh
C51CCN -0.63676563 Eh
C52CCC 180.08474072 Eh
H51CCC 3.88206727 Eh
H52CCC 1.10563935 Eh
C53CCC 121.87005389 Eh
C54CCC -113.15925911 Eh
C55CCC 118.16922218 Eh
C56CCC -116.96883996 Eh
H53ACCC 184.76051454 Eh
H53BCCC 65.23825031 Eh
H53CCCC -55.23565737 Eh
H54ACCC 177.30671318 Eh
H54BCCC 57.41985761 Eh
H54CCCC -62.96458658 Eh
H55ACCC 183.04165378 Eh
H55BCCC 63.32841492 Eh
H55CCCC -57.240429 Eh
H56ACCC 175.86397947 Eh
H56BCCC 55.74291128 Eh
H56CCCC -64.54160352 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7538

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7916 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0456 -182.4621 -193.3051 -0.4384 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1464.54375794 Eh
Zero-point correction 0.589273 Eh
Thermal correction to Energy 0.621198 Eh
Thermal correction to Enthalpy 0.622143 Eh
Thermal correction to Gibbs Free Energy 0.524316 Eh
Sum of electronic and zero-point Energies -1463.954484 Eh
Sum of electronic and thermal Energies -1463.922560 Eh
Sum of electronic and thermal Enthalpies -1463.921615 Eh
Sum of electronic and thermal Free Energies -1464.019442 Eh

Energy Value Units
H53CC 1.09652958 Eh
H54CC 1.09733444 Eh
H55CC 1.09556145 Eh
H56CC 1.09693873 Eh
C13CC 118.55144809 Eh
H13CC 119.49020662 Eh
C14CC 121.18591763 Eh
H14CC 120.13118188 Eh
C15CC 119.76530586 Eh
H15CC 119.28091857 Eh
C16CC 121.27903696 Eh
C51CC 121.89982182 Eh
C52CC 119.16713366 Eh
H51CC 107.15545078 Eh
H52CC 107.90794883 Eh
C53CC 112.11434225 Eh
C54CC 111.44850406 Eh
C55CC 111.76236289 Eh
C56CC 111.70130297 Eh
H53ACC 110.28463102 Eh
H53BCC 111.79295554 Eh
H53CCC 111.44119181 Eh
H54ACC 110.42317185 Eh
H54BCC 111.08447286 Eh
H54CCC 111.46574352 Eh
H55ACC 110.3127363 Eh
H55BCC 111.62562964 Eh
H55CCC 111.06381192 Eh
H56ACC 110.37772924 Eh
H56BCC 111.43854778 Eh
H56CCC 111.56130539 Eh
C13CCN 179.75521267 Eh
H13CCC 179.72106494 Eh
C14CCC -0.13206989 Eh
H14CCC 179.9673588 Eh
C15CCC 0.08754001 Eh
H15CCC 179.85366627 Eh
C16CCC -0.00162253 Eh
C51CCN -0.63676563 Eh
C52CCC 180.08474072 Eh
H51CCC 3.88206727 Eh
H52CCC 1.10563935 Eh
C53CCC 121.87005389 Eh
C54CCC -113.15925911 Eh
C55CCC 118.16922218 Eh
C56CCC -116.96883996 Eh
H53ACCC 184.76051454 Eh
H53BCCC 65.23825031 Eh
H53CCCC -55.23565737 Eh
H54ACCC 177.30671318 Eh
H54BCCC 57.41985761 Eh
H54CCCC -62.96458658 Eh
H55ACCC 183.04165378 Eh
H55BCCC 63.32841492 Eh
H55CCCC -57.240429 Eh
H56ACCC 175.86397947 Eh
H56BCCC 55.74291128 Eh
H56CCCC -64.54160352 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7916 1.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0456 -182.4621 -193.3051 -0.4384 0.0000 0.0000

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