GENERAL INFO

Title: /PEtAm2_doublet PEtAm2_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451968
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C2H6N2P
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

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Energies

Energy Value Units
SCF Done: -522.709008873 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -522.709008873 Eh
Zero-point correction 0.106036 Eh
Thermal correction to Energy 0.110739 Eh
Thermal correction to Enthalpy 0.111683 Eh
Thermal correction to Gibbs Free Energy 0.077768 Eh
Sum of electronic and zero-point Energies -522.602973 Eh
Sum of electronic and thermal Energies -522.598270 Eh
Sum of electronic and thermal Enthalpies -522.597325 Eh
Sum of electronic and thermal Free Energies -522.631241 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -526.072193413 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7569

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5635 1.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2575 -32.1190 -37.9855 2.3184 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -526.072193413 Eh
Zero-point correction 0.095773 Eh
Thermal correction to Energy 0.100961 Eh
Thermal correction to Enthalpy 0.101905 Eh
Thermal correction to Gibbs Free Energy 0.067315 Eh
Sum of electronic and zero-point Energies -525.976420 Eh
Sum of electronic and thermal Energies -525.971233 Eh
Sum of electronic and thermal Enthalpies -525.970288 Eh
Sum of electronic and thermal Free Energies -526.004879 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5635 1.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2575 -32.1190 -37.9855 2.3184 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.826215314 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7667

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7222 1.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5808 -33.2713 -38.3665 4.2984 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -528.826215314 Eh
Zero-point correction 0.097100 Eh
Thermal correction to Energy 0.101975 Eh
Thermal correction to Enthalpy 0.102919 Eh
Thermal correction to Gibbs Free Energy 0.068868 Eh
Sum of electronic and zero-point Energies -528.729115 Eh
Sum of electronic and thermal Energies -528.724240 Eh
Sum of electronic and thermal Enthalpies -528.723296 Eh
Sum of electronic and thermal Free Energies -528.757347 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7667

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7222 1.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5808 -33.2713 -38.3665 4.2984 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.834884584 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7684

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9061 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6288 -33.6038 -39.1840 4.3558 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -528.834884584 Eh
Zero-point correction 0.096932 Eh
Thermal correction to Energy 0.101840 Eh
Thermal correction to Enthalpy 0.102785 Eh
Thermal correction to Gibbs Free Energy 0.068676 Eh
Sum of electronic and zero-point Energies -528.737952 Eh
Sum of electronic and thermal Energies -528.733044 Eh
Sum of electronic and thermal Enthalpies -528.732100 Eh
Sum of electronic and thermal Free Energies -528.766209 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7684

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9061 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6288 -33.6038 -39.1840 4.3558 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.647682609 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7534

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8357 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2749 -32.7348 -38.1417 4.2742 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.647682609 Eh
Zero-point correction 0.090219 Eh
Thermal correction to Energy 0.095315 Eh
Thermal correction to Enthalpy 0.096260 Eh
Thermal correction to Gibbs Free Energy 0.061838 Eh
Sum of electronic and zero-point Energies -530.557463 Eh
Sum of electronic and thermal Energies -530.552367 Eh
Sum of electronic and thermal Enthalpies -530.551423 Eh
Sum of electronic and thermal Free Energies -530.585845 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8357 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2749 -32.7348 -38.1417 4.2742 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.660825646 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7539

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9864 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0232 -33.4744 -39.1764 4.4194 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.660825646 Eh
Zero-point correction 0.090022 Eh
Thermal correction to Energy 0.095162 Eh
Thermal correction to Enthalpy 0.096106 Eh
Thermal correction to Gibbs Free Energy 0.061606 Eh
Sum of electronic and zero-point Energies -530.570804 Eh
Sum of electronic and thermal Energies -530.565664 Eh
Sum of electronic and thermal Enthalpies -530.564720 Eh
Sum of electronic and thermal Free Energies -530.599220 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9864 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0232 -33.4744 -39.1764 4.4194 0.0000 0.0000

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