GENERAL INFO

Title: /PEtAm2Ph2_doublet PEtAm2Ph2_C2_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452050
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 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

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -982.614714209 Eh

Energy Value Units
H12CC 119.74477073 Eh
C13CC 120.87915823 Eh
H13CC 119.12761319 Eh
C14CC 120.83773415 Eh
H14CC 120.61845535 Eh
C15CC 118.70128272 Eh
H15CC 120.02757993 Eh
C16CC 120.93820476 Eh
H16CC 119.08877577 Eh
H12CCN -1.29202193 Eh
C13CCN 179.74661349 Eh
H13CCC 179.92322519 Eh
C14CCC 0.51211544 Eh
H14CCC 179.69614331 Eh
C15CCC -0.30217779 Eh
H15CCC 180.31802589 Eh
C16CCC -0.22509851 Eh
H16CCC 181.46777591 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7833

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8153 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5816 -101.7060 -98.4953 1.1112 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -982.614714208 Eh
Zero-point correction 0.272420 Eh
Thermal correction to Energy 0.285410 Eh
Thermal correction to Enthalpy 0.286354 Eh
Thermal correction to Gibbs Free Energy 0.230342 Eh
Sum of electronic and zero-point Energies -982.342294 Eh
Sum of electronic and thermal Energies -982.329304 Eh
Sum of electronic and thermal Enthalpies -982.328360 Eh
Sum of electronic and thermal Free Energies -982.384372 Eh

Energy Value Units
H12CC 119.74477073 Eh
C13CC 120.87915823 Eh
H13CC 119.12761319 Eh
C14CC 120.83773415 Eh
H14CC 120.61845535 Eh
C15CC 118.70128272 Eh
H15CC 120.02757993 Eh
C16CC 120.93820476 Eh
H16CC 119.08877577 Eh
H12CCN -1.29202193 Eh
C13CCN 179.74661349 Eh
H13CCC 179.92322519 Eh
C14CCC 0.51211544 Eh
H14CCC 179.69614331 Eh
C15CCC -0.30217779 Eh
H15CCC 180.31802589 Eh
C16CCC -0.22509851 Eh
H16CCC 181.46777591 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7832

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8153 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5817 -101.7061 -98.4953 1.1112 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.916923943 Eh

Energy Value Units
H12CC 119.83529888 Eh
C13CC 120.59253205 Eh
H13CC 119.10266052 Eh
C14CC 120.85996628 Eh
H14CC 120.60763055 Eh
C15CC 118.73164949 Eh
H15CC 120.03605758 Eh
C16CC 120.96860415 Eh
H16CC 119.08793811 Eh
H12CCN -1.26108631 Eh
C13CCN 179.83939851 Eh
H13CCC 180.1194634 Eh
C14CCC 0.9792025 Eh
H14CCC 179.49199658 Eh
C15CCC -0.28587995 Eh
H15CCC 180.01917213 Eh
C16CCC -0.50664615 Eh
H16CCC 181.16313562 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7746

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8473 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0049 -98.7447 -98.9820 2.1695 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.916923938 Eh
Zero-point correction 0.270167 Eh
Thermal correction to Energy 0.283493 Eh
Thermal correction to Enthalpy 0.284437 Eh
Thermal correction to Gibbs Free Energy 0.227834 Eh
Sum of electronic and zero-point Energies -987.646757 Eh
Sum of electronic and thermal Energies -987.633431 Eh
Sum of electronic and thermal Enthalpies -987.632487 Eh
Sum of electronic and thermal Free Energies -987.689090 Eh

Energy Value Units
H12CC 119.83529888 Eh
C13CC 120.59253205 Eh
H13CC 119.10266052 Eh
C14CC 120.85996628 Eh
H14CC 120.60763055 Eh
C15CC 118.73164949 Eh
H15CC 120.03605758 Eh
C16CC 120.96860415 Eh
H16CC 119.08793811 Eh
H12CCN -1.26108631 Eh
C13CCN 179.83939851 Eh
H13CCC 180.1194634 Eh
C14CCC 0.9792025 Eh
H14CCC 179.49199658 Eh
C15CCC -0.28587995 Eh
H15CCC 180.01917213 Eh
C16CCC -0.50664615 Eh
H16CCC 181.16313562 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8473 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0049 -98.7447 -98.9820 2.1695 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.935638537 Eh

Energy Value Units
H12CC 119.98025505 Eh
C13CC 120.61924296 Eh
H13CC 119.07409509 Eh
C14CC 120.89913322 Eh
H14CC 120.63426004 Eh
C15CC 118.67202531 Eh
H15CC 120.04422812 Eh
C16CC 120.98400596 Eh
H16CC 118.95132653 Eh
H12CCN -1.09226831 Eh
C13CCN 180.06371504 Eh
H13CCC 180.01175611 Eh
C14CCC 0.75615201 Eh
H14CCC 179.57482649 Eh
C15CCC -0.19889089 Eh
H15CCC 180.03440388 Eh
C16CCC -0.45915591 Eh
H16CCC 181.01197954 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7784

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9903 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3329 -101.9130 -100.5504 2.1976 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.935638538 Eh
Zero-point correction 0.269713 Eh
Thermal correction to Energy 0.283087 Eh
Thermal correction to Enthalpy 0.284031 Eh
Thermal correction to Gibbs Free Energy 0.227270 Eh
Sum of electronic and zero-point Energies -987.665925 Eh
Sum of electronic and thermal Energies -987.652552 Eh
Sum of electronic and thermal Enthalpies -987.651607 Eh
Sum of electronic and thermal Free Energies -987.708368 Eh

Energy Value Units
H12CC 119.98025505 Eh
C13CC 120.61924296 Eh
H13CC 119.07409509 Eh
C14CC 120.89913322 Eh
H14CC 120.63426004 Eh
C15CC 118.67202531 Eh
H15CC 120.04422812 Eh
C16CC 120.98400596 Eh
H16CC 118.95132653 Eh
H12CCN -1.09226831 Eh
C13CCN 180.06371504 Eh
H13CCC 180.01175611 Eh
C14CCC 0.75615201 Eh
H14CCC 179.57482649 Eh
C15CCC -0.19889089 Eh
H15CCC 180.03440388 Eh
C16CCC -0.45915591 Eh
H16CCC 181.01197954 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7784

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9903 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3329 -101.9130 -100.5504 2.1976 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.758314739 Eh

Energy Value Units
H12CC 119.69489798 Eh
C13CC 120.59442715 Eh
H13CC 119.05196099 Eh
C14CC 120.85525775 Eh
H14CC 120.56423284 Eh
C15CC 118.83669536 Eh
H15CC 120.08217328 Eh
C16CC 120.97223822 Eh
H16CC 119.18785162 Eh
H12CCN -1.52158722 Eh
C13CCN 179.96381216 Eh
H13CCC 179.88755216 Eh
C14CCC 0.5729192 Eh
H14CCC 179.68166379 Eh
C15CCC -0.21109855 Eh
H15CCC 180.195806 Eh
C16CCC -0.31073094 Eh
H16CCC 181.47892261 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7541

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0449 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8043 -100.6337 -96.6263 1.1241 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.758314739 Eh
Zero-point correction 0.251857 Eh
Thermal correction to Energy 0.266172 Eh
Thermal correction to Enthalpy 0.267116 Eh
Thermal correction to Gibbs Free Energy 0.208750 Eh
Sum of electronic and zero-point Energies -992.506457 Eh
Sum of electronic and thermal Energies -992.492143 Eh
Sum of electronic and thermal Enthalpies -992.491199 Eh
Sum of electronic and thermal Free Energies -992.549565 Eh

Energy Value Units
H12CC 119.69489798 Eh
C13CC 120.59442715 Eh
H13CC 119.05196099 Eh
C14CC 120.85525775 Eh
H14CC 120.56423284 Eh
C15CC 118.83669536 Eh
H15CC 120.08217328 Eh
C16CC 120.97223822 Eh
H16CC 119.18785162 Eh
H12CCN -1.52158722 Eh
C13CCN 179.96381216 Eh
H13CCC 179.88755216 Eh
C14CCC 0.5729192 Eh
H14CCC 179.68166379 Eh
C15CCC -0.21109855 Eh
H15CCC 180.195806 Eh
C16CCC -0.31073094 Eh
H16CCC 181.47892261 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0449 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8043 -100.6337 -96.6263 1.1241 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.782906261 Eh

Energy Value Units
H12CC 119.85855018 Eh
C13CC 120.62970615 Eh
H13CC 119.0277745 Eh
C14CC 120.88064071 Eh
H14CC 120.58791212 Eh
C15CC 118.78166862 Eh
H15CC 120.09246545 Eh
C16CC 120.98111794 Eh
H16CC 119.02492909 Eh
H12CCN -1.13115862 Eh
C13CCN 180.28887108 Eh
H13CCC 179.77332717 Eh
C14CCC 0.31615122 Eh
H14CCC 179.75241289 Eh
C15CCC -0.15134475 Eh
H15CCC 180.24659742 Eh
C16CCC -0.22236498 Eh
H16CCC 181.19875978 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7544

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1266 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2263 -104.1374 -98.6676 1.2150 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.782906260 Eh
Zero-point correction 0.251390 Eh
Thermal correction to Energy 0.265742 Eh
Thermal correction to Enthalpy 0.266686 Eh
Thermal correction to Gibbs Free Energy 0.208266 Eh
Sum of electronic and zero-point Energies -992.531516 Eh
Sum of electronic and thermal Energies -992.517164 Eh
Sum of electronic and thermal Enthalpies -992.516220 Eh
Sum of electronic and thermal Free Energies -992.574640 Eh

Energy Value Units
H12CC 119.85855018 Eh
C13CC 120.62970615 Eh
H13CC 119.0277745 Eh
C14CC 120.88064071 Eh
H14CC 120.58791212 Eh
C15CC 118.78166862 Eh
H15CC 120.09246545 Eh
C16CC 120.98111794 Eh
H16CC 119.02492909 Eh
H12CCN -1.13115862 Eh
C13CCN 180.28887108 Eh
H13CCC 179.77332717 Eh
C14CCC 0.31615122 Eh
H14CCC 179.75241289 Eh
C15CCC -0.15134475 Eh
H15CCC 180.24659742 Eh
C16CCC -0.22236498 Eh
H16CCC 181.19875978 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1266 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2263 -104.1374 -98.6676 1.2150 0.0000 0.0000

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