GENERAL INFO

Title: /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrelaxedscan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452092
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C52H76N4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2878.18832226 Eh

Energy Value Units
H53CC 1.08586853 Eh
H54CC 1.08577465 Eh
H55CC 1.08492963 Eh
H56CC 1.0854884 Eh
H63CC 1.08558274 Eh
H64CC 1.08480268 Eh
H65CC 1.08541254 Eh
H66CC 1.08516733 Eh
C13CC 119.11618379 Eh
C23CC 119.40712685 Eh
H13CC 119.42858491 Eh
H23CC 119.70543696 Eh
C14CC 121.27570067 Eh
C24CC 120.89570535 Eh
H14CC 120.14176384 Eh
H24CC 120.12352293 Eh
C15CC 119.65604238 Eh
C25CC 119.7768019 Eh
H15CC 119.45752186 Eh
H25CC 119.37187829 Eh
C16CC 120.87064477 Eh
C26CC 121.03589085 Eh
C51CC 122.36624574 Eh
C61CC 120.71930011 Eh
C52CC 119.56718005 Eh
C62CC 119.15526086 Eh
H51CC 108.04739265 Eh
H61CC 107.28710786 Eh
H52CC 107.17230251 Eh
H62CC 107.6990019 Eh
C53CC 111.35956173 Eh
C63CC 110.82062887 Eh
C54CC 111.74922635 Eh
C64CC 112.36134063 Eh
C55CC 111.70401422 Eh
C65CC 112.02738641 Eh
C56CC 111.45284909 Eh
C66CC 111.24035935 Eh
H53ACC 110.09921714 Eh
H53BCC 111.21188797 Eh
H53CCC 110.70781849 Eh
H54ACC 111.24671444 Eh
H54BCC 110.11817056 Eh
H54CCC 110.52580621 Eh
H55ACC 110.06709337 Eh
H55BCC 111.31229377 Eh
H55CCC 110.61533072 Eh
H56ACC 110.16223746 Eh
H56BCC 111.01085926 Eh
H56CCC 111.00501152 Eh
H63ACC 110.26230195 Eh
H63BCC 110.83446725 Eh
H63CCC 110.87281861 Eh
H64ACC 109.80632796 Eh
H64BCC 110.76677273 Eh
H64CCC 111.44780641 Eh
H65ACC 110.132702 Eh
H65BCC 111.16093379 Eh
H65CCC 110.57751138 Eh
H66ACC 110.09214217 Eh
H66BCC 110.69285135 Eh
H66CCC 111.21521926 Eh
C13CCN 178.89363294 Eh
C23CCN 179.54027626 Eh
H13CCC 179.77703187 Eh
H23CCC 180.34821532 Eh
C14CCC -0.8630672 Eh
C24CCC 0.30868135 Eh
H14CCC 180.3461332 Eh
H24CCC 179.60638037 Eh
C15CCC -0.01404136 Eh
C25CCC -1.16277357 Eh
H15CCC 180.47591546 Eh
H25CCC 181.15229338 Eh
C16CCC 0.53479153 Eh
C26CCC 0.39920337 Eh
C51CCN 0.05986502 Eh
C61CCN 1.32944444 Eh
C52CCC 180.50384133 Eh
C62CCC 182.92357982 Eh
H51CCC -0.48333831 Eh
H61CCC -9.67487352 Eh
H52CCC 2.70547638 Eh
H62CCC -0.53305413 Eh
C53CCC 117.42868482 Eh
C63CCC 108.09065769 Eh
C54CCC -118.04839049 Eh
C64CCC -127.86625789 Eh
C55CCC 120.41431102 Eh
C65CCC 117.54265205 Eh
C56CCC -115.52722182 Eh
C66CCC -117.94440334 Eh
H53ACCC 184.43346057 Eh
H53BCCC 64.57517224 Eh
H53CCCC -55.82154571 Eh
H54ACCC 297.94807819 Eh
H54BCCC 177.97570375 Eh
H54CCCC 58.39767515 Eh
H55ACCC 183.3967763 Eh
H55BCCC 63.54229024 Eh
H55CCCC -56.88860038 Eh
H56ACCC 175.5218197 Eh
H56BCCC 55.59363465 Eh
H56CCCC -64.7348396 Eh
H63ACCC 183.84574071 Eh
H63BCCC 64.03326199 Eh
H63CCCC -56.17866122 Eh
H64ACCC 175.55025625 Eh
H64BCCC 55.85956994 Eh
H64CCCC -64.81080865 Eh
H65ACCC 181.03279248 Eh
H65BCCC 61.11959162 Eh
H65CCCC -59.3308797 Eh
H66ACCC 175.17450173 Eh
H66BCCC 55.45967675 Eh
H66CCCC -64.95227521 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2712 0.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.2956 -338.5756 -346.2122 3.1623 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2878.18832226 Eh
Zero-point correction 1.394866 Eh
Thermal correction to Energy 1.454631 Eh
Thermal correction to Enthalpy 1.455576 Eh
Thermal correction to Gibbs Free Energy 1.296691 Eh
Sum of electronic and zero-point Energies -2876.793456 Eh
Sum of electronic and thermal Energies -2876.733691 Eh
Sum of electronic and thermal Enthalpies -2876.732747 Eh
Sum of electronic and thermal Free Energies -2876.891631 Eh

Energy Value Units
H53CC 1.08586853 Eh
H54CC 1.08577465 Eh
H55CC 1.08492963 Eh
H56CC 1.0854884 Eh
H63CC 1.08558274 Eh
H64CC 1.08480268 Eh
H65CC 1.08541254 Eh
H66CC 1.08516733 Eh
C13CC 119.11618379 Eh
C23CC 119.40712685 Eh
H13CC 119.42858491 Eh
H23CC 119.70543696 Eh
C14CC 121.27570067 Eh
C24CC 120.89570535 Eh
H14CC 120.14176384 Eh
H24CC 120.12352293 Eh
C15CC 119.65604238 Eh
C25CC 119.7768019 Eh
H15CC 119.45752186 Eh
H25CC 119.37187829 Eh
C16CC 120.87064477 Eh
C26CC 121.03589085 Eh
C51CC 122.36624574 Eh
C61CC 120.71930011 Eh
C52CC 119.56718005 Eh
C62CC 119.15526086 Eh
H51CC 108.04739265 Eh
H61CC 107.28710786 Eh
H52CC 107.17230251 Eh
H62CC 107.6990019 Eh
C53CC 111.35956173 Eh
C63CC 110.82062887 Eh
C54CC 111.74922635 Eh
C64CC 112.36134063 Eh
C55CC 111.70401422 Eh
C65CC 112.02738641 Eh
C56CC 111.45284909 Eh
C66CC 111.24035935 Eh
H53ACC 110.09921714 Eh
H53BCC 111.21188797 Eh
H53CCC 110.70781849 Eh
H54ACC 111.24671444 Eh
H54BCC 110.11817056 Eh
H54CCC 110.52580621 Eh
H55ACC 110.06709337 Eh
H55BCC 111.31229377 Eh
H55CCC 110.61533072 Eh
H56ACC 110.16223746 Eh
H56BCC 111.01085926 Eh
H56CCC 111.00501152 Eh
H63ACC 110.26230195 Eh
H63BCC 110.83446725 Eh
H63CCC 110.87281861 Eh
H64ACC 109.80632796 Eh
H64BCC 110.76677273 Eh
H64CCC 111.44780641 Eh
H65ACC 110.132702 Eh
H65BCC 111.16093379 Eh
H65CCC 110.57751138 Eh
H66ACC 110.09214217 Eh
H66BCC 110.69285135 Eh
H66CCC 111.21521926 Eh
C13CCN 178.89363294 Eh
C23CCN 179.54027626 Eh
H13CCC 179.77703187 Eh
H23CCC 180.34821532 Eh
C14CCC -0.8630672 Eh
C24CCC 0.30868135 Eh
H14CCC 180.3461332 Eh
H24CCC 179.60638037 Eh
C15CCC -0.01404136 Eh
C25CCC -1.16277357 Eh
H15CCC 180.47591546 Eh
H25CCC 181.15229338 Eh
C16CCC 0.53479153 Eh
C26CCC 0.39920337 Eh
C51CCN 0.05986502 Eh
C61CCN 1.32944444 Eh
C52CCC 180.50384133 Eh
C62CCC 182.92357982 Eh
H51CCC -0.48333831 Eh
H61CCC -9.67487352 Eh
H52CCC 2.70547638 Eh
H62CCC -0.53305413 Eh
C53CCC 117.42868482 Eh
C63CCC 108.09065769 Eh
C54CCC -118.04839049 Eh
C64CCC -127.86625789 Eh
C55CCC 120.41431102 Eh
C65CCC 117.54265205 Eh
C56CCC -115.52722182 Eh
C66CCC -117.94440334 Eh
H53ACCC 184.43346057 Eh
H53BCCC 64.57517224 Eh
H53CCCC -55.82154571 Eh
H54ACCC 297.94807819 Eh
H54BCCC 177.97570375 Eh
H54CCCC 58.39767515 Eh
H55ACCC 183.3967763 Eh
H55BCCC 63.54229024 Eh
H55CCCC -56.88860038 Eh
H56ACCC 175.5218197 Eh
H56BCCC 55.59363465 Eh
H56CCCC -64.7348396 Eh
H63ACCC 183.84574071 Eh
H63BCCC 64.03326199 Eh
H63CCCC -56.17866122 Eh
H64ACCC 175.55025625 Eh
H64BCCC 55.85956994 Eh
H64CCCC -64.81080865 Eh
H65ACCC 181.03279248 Eh
H65BCCC 61.11959162 Eh
H65CCCC -59.3308797 Eh
H66ACCC 175.17450173 Eh
H66BCCC 55.45967675 Eh
H66CCCC -64.95227521 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2712 0.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.2956 -338.5756 -346.2122 3.1623 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2896.79067224 Eh

Energy Value Units
H53CC 1.0838523 Eh
H54CC 1.08305054 Eh
H55CC 1.0801572 Eh
H56CC 1.08398167 Eh
H63CC 1.082835 Eh
H64CC 1.08372063 Eh
H65CC 1.08282238 Eh
H66CC 1.08361271 Eh
C13CC 119.04050775 Eh
C23CC 119.09029539 Eh
H13CC 119.52474605 Eh
H23CC 119.59900655 Eh
C14CC 121.0130709 Eh
C24CC 120.96374777 Eh
H14CC 120.08787556 Eh
H24CC 120.08502565 Eh
C15CC 119.80364002 Eh
C25CC 119.81641447 Eh
H15CC 119.49737728 Eh
H25CC 119.45727616 Eh
C16CC 120.98127979 Eh
C26CC 121.0185975 Eh
C51CC 121.93678189 Eh
C61CC 121.1549683 Eh
C52CC 119.47097112 Eh
C62CC 118.99762616 Eh
H51CC 108.1013592 Eh
H61CC 107.69182694 Eh
H52CC 107.54211866 Eh
H62CC 107.86647093 Eh
C53CC 111.07719886 Eh
C63CC 110.05862601 Eh
C54CC 111.32295759 Eh
C64CC 112.51711582 Eh
C55CC 111.83031089 Eh
C65CC 111.65396184 Eh
C56CC 110.61813298 Eh
C66CC 110.73362237 Eh
H53ACC 109.98617096 Eh
H53BCC 111.14337117 Eh
H53CCC 110.76223357 Eh
H54ACC 110.8126959 Eh
H54BCC 110.22332315 Eh
H54CCC 110.56065808 Eh
H55ACC 109.8332706 Eh
H55BCC 111.27777432 Eh
H55CCC 111.06523051 Eh
H56ACC 110.16698061 Eh
H56BCC 111.46719639 Eh
H56CCC 110.51315344 Eh
H63ACC 110.32208766 Eh
H63BCC 110.01757905 Eh
H63CCC 111.52035935 Eh
H64ACC 109.49482692 Eh
H64BCC 111.37468266 Eh
H64CCC 111.36253651 Eh
H65ACC 110.12800211 Eh
H65BCC 111.03372819 Eh
H65CCC 110.50355041 Eh
H66ACC 110.12619295 Eh
H66BCC 110.75045294 Eh
H66CCC 110.99511708 Eh
C13CCN 179.17634485 Eh
C23CCN 178.22296498 Eh
H13CCC 179.36806758 Eh
H23CCC 180.27858107 Eh
C14CCC -1.49727983 Eh
C24CCC 0.70972226 Eh
H14CCC 180.42168679 Eh
H24CCC 179.43580331 Eh
C15CCC -0.11781279 Eh
C25CCC -0.9510246 Eh
H15CCC 180.7003426 Eh
H25CCC 180.82799111 Eh
C16CCC 0.96353931 Eh
C26CCC -0.11671049 Eh
C51CCN 0.66391069 Eh
C61CCN -0.17767312 Eh
C52CCC 181.11904165 Eh
C62CCC 183.22467408 Eh
H51CCC 2.19406363 Eh
H61CCC -15.40209003 Eh
H52CCC 5.40709356 Eh
H62CCC 1.17357641 Eh
C53CCC 120.18926898 Eh
C63CCC 103.49496355 Eh
C54CCC -116.09006041 Eh
C64CCC -134.15348952 Eh
C55CCC 123.72446851 Eh
C65CCC 119.59797185 Eh
C56CCC -113.50667329 Eh
C66CCC -116.66155249 Eh
H53ACCC 184.28718589 Eh
H53BCCC 64.68198672 Eh
H53CCCC -55.76654386 Eh
H54ACCC 297.9888895 Eh
H54BCCC 178.1560993 Eh
H54CCCC 58.33243573 Eh
H55ACCC 183.02044899 Eh
H55BCCC 63.58948805 Eh
H55CCCC -57.04059123 Eh
H56ACCC 176.38726473 Eh
H56BCCC 55.93077146 Eh
H56CCCC -64.20114597 Eh
H63ACCC 182.77630026 Eh
H63BCCC 63.34883857 Eh
H63CCCC -56.59156578 Eh
H64ACCC 173.66891686 Eh
H64BCCC 53.84999087 Eh
H64CCCC -67.40506261 Eh
H65ACCC 182.05949939 Eh
H65BCCC 62.3345609 Eh
H65CCCC -58.17376197 Eh
H66ACCC 176.26605391 Eh
H66BCCC 56.2613169 Eh
H66CCCC -64.00047814 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0494 0.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.1636 -366.4286 -362.4125 3.1399 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2912.55791462 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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