GENERAL INFO

Title: /PEtAm2Ph2_doublet PEtAm2Ph2_C2v_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452048
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C14H14N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -976.205367800 Eh

Energy Value Units
H12CC 119.14616776 Eh
C13CC 120.71261951 Eh
H13CC 119.86212413 Eh
H12CCN -0.01925247 Eh
C13CCN 180.06247328 Eh
H13CCC 179.94405513 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7532

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2917 0.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8909 -94.1171 -99.5018 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -976.205367800 Eh
Zero-point correction 0.290537 Eh
Thermal correction to Energy 0.300966 Eh
Thermal correction to Enthalpy 0.301910 Eh
Thermal correction to Gibbs Free Energy 0.250617 Eh
Sum of electronic and zero-point Energies -975.914831 Eh
Sum of electronic and thermal Energies -975.904402 Eh
Sum of electronic and thermal Enthalpies -975.903458 Eh
Sum of electronic and thermal Free Energies -975.954751 Eh

Energy Value Units
H12CC 119.14616776 Eh
C13CC 120.71261951 Eh
H13CC 119.86212413 Eh
H12CCN -0.01925247 Eh
C13CCN 180.06247328 Eh
H13CCC 179.94405513 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2917 0.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8909 -94.1171 -99.5018 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -982.601711372 Eh

Energy Value Units
H12CC 118.89506105 Eh
C13CC 120.47010652 Eh
H13CC 119.85444468 Eh
H12CCN -0.96091299 Eh
C13CCN 179.33330533 Eh
H13CCC 179.8695115 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7574

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7026 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8985 -94.8686 -113.1550 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -982.601711372 Eh
Zero-point correction 0.270322 Eh
Thermal correction to Energy 0.281651 Eh
Thermal correction to Enthalpy 0.282595 Eh
Thermal correction to Gibbs Free Energy 0.229794 Eh
Sum of electronic and zero-point Energies -982.331389 Eh
Sum of electronic and thermal Energies -982.320060 Eh
Sum of electronic and thermal Enthalpies -982.319116 Eh
Sum of electronic and thermal Free Energies -982.371917 Eh

Energy Value Units
H12CC 118.89506105 Eh
C13CC 120.47010652 Eh
H13CC 119.85444468 Eh
H12CCN -0.96091299 Eh
C13CCN 179.33330533 Eh
H13CCC 179.8695115 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7026 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8985 -94.8686 -113.1550 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.906744719 Eh

Energy Value Units
H12CC 119.03686476 Eh
C13CC 120.40301872 Eh
H13CC 119.79232588 Eh
H12CCN -0.89893308 Eh
C13CCN 179.39236113 Eh
H13CCC 179.87197488 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7668

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8839 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4027 -92.4032 -111.0768 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.906744719 Eh
Zero-point correction 0.268537 Eh
Thermal correction to Energy 0.279349 Eh
Thermal correction to Enthalpy 0.280293 Eh
Thermal correction to Gibbs Free Energy 0.228796 Eh
Sum of electronic and zero-point Energies -987.638208 Eh
Sum of electronic and thermal Energies -987.627396 Eh
Sum of electronic and thermal Enthalpies -987.626452 Eh
Sum of electronic and thermal Free Energies -987.677949 Eh

Energy Value Units
H12CC 119.03686476 Eh
C13CC 120.40301872 Eh
H13CC 119.79232588 Eh
H12CCN -0.89893308 Eh
C13CCN 179.39236113 Eh
H13CCC 179.87197488 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7668

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8839 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4027 -92.4033 -111.0768 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.926310640 Eh

Energy Value Units
H12CC 119.1160645 Eh
C13CC 120.42125515 Eh
H13CC 119.77275501 Eh
H12CCN -1.04143685 Eh
C13CCN 179.3229048 Eh
H13CCC 179.82513757 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7688

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0298 2.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1408 -94.8840 -114.3906 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.926310641 Eh
Zero-point correction 0.268101 Eh
Thermal correction to Energy 0.278929 Eh
Thermal correction to Enthalpy 0.279873 Eh
Thermal correction to Gibbs Free Energy 0.228478 Eh
Sum of electronic and zero-point Energies -987.658209 Eh
Sum of electronic and thermal Energies -987.647381 Eh
Sum of electronic and thermal Enthalpies -987.646437 Eh
Sum of electronic and thermal Free Energies -987.697832 Eh

Energy Value Units
H12CC 119.1160645 Eh
C13CC 120.42125515 Eh
H13CC 119.77275501 Eh
H12CCN -1.04143685 Eh
C13CCN 179.3229048 Eh
H13CCC 179.82513757 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7688

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0298 2.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1408 -94.8840 -114.3906 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.738269333 Eh

Energy Value Units
H12CC 118.88767181 Eh
C13CC 120.32852341 Eh
H13CC 119.79129713 Eh
H12CCN -1.04885562 Eh
C13CCN 179.21418236 Eh
H13CCC 179.90665459 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7533

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9303 1.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2137 -91.0389 -108.7404 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.738269333 Eh
Zero-point correction 0.250086 Eh
Thermal correction to Energy 0.260979 Eh
Thermal correction to Enthalpy 0.261923 Eh
Thermal correction to Gibbs Free Energy 0.210790 Eh
Sum of electronic and zero-point Energies -992.488183 Eh
Sum of electronic and thermal Energies -992.477291 Eh
Sum of electronic and thermal Enthalpies -992.476347 Eh
Sum of electronic and thermal Free Energies -992.527480 Eh

Energy Value Units
H12CC 118.88767181 Eh
C13CC 120.32852341 Eh
H13CC 119.79129713 Eh
H12CCN -1.04885562 Eh
C13CCN 179.21418236 Eh
H13CCC 179.90665459 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9303 1.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2137 -91.0388 -108.7404 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.764155164 Eh

Energy Value Units
H12CC 118.97018165 Eh
C13CC 120.31644501 Eh
H13CC 119.77379155 Eh
H12CCN -1.23209926 Eh
C13CCN 179.19816592 Eh
H13CCC 179.81441956 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7537

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0209 2.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7049 -93.8425 -112.9512 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.764155164 Eh
Zero-point correction 0.249572 Eh
Thermal correction to Energy 0.260488 Eh
Thermal correction to Enthalpy 0.261432 Eh
Thermal correction to Gibbs Free Energy 0.210382 Eh
Sum of electronic and zero-point Energies -992.514583 Eh
Sum of electronic and thermal Energies -992.503667 Eh
Sum of electronic and thermal Enthalpies -992.502723 Eh
Sum of electronic and thermal Free Energies -992.553773 Eh

Energy Value Units
H12CC 118.97018165 Eh
C13CC 120.31644501 Eh
H13CC 119.77379155 Eh
H12CCN -1.23209926 Eh
C13CCN 179.19816592 Eh
H13CCC 179.81441956 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0209 2.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7049 -93.8425 -112.9512 0.0000 0.0000 0.0000

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