GENERAL INFO

Title: /PEtAm2_doublet PEtAm2_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451969
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 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

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Energies

Energy Value Units
SCF Done: -522.706358658 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7546

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Energies

Energy Value Units
SCF Done: -522.706358658 Eh
Zero-point correction 0.105745 Eh
Thermal correction to Energy 0.110539 Eh
Thermal correction to Enthalpy 0.111483 Eh
Thermal correction to Gibbs Free Energy 0.076614 Eh
Sum of electronic and zero-point Energies -522.600613 Eh
Sum of electronic and thermal Energies -522.595820 Eh
Sum of electronic and thermal Enthalpies -522.594875 Eh
Sum of electronic and thermal Free Energies -522.629745 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -528.823345348 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7666

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 0.5894 1.6950 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4821 -34.3972 -39.0748 0.9628 0.3518 -1.4060

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Energies

Energy Value Units
SCF Done: -528.823345348 Eh
Zero-point correction 0.096442 Eh
Thermal correction to Energy 0.101581 Eh
Thermal correction to Enthalpy 0.102525 Eh
Thermal correction to Gibbs Free Energy 0.067097 Eh
Sum of electronic and zero-point Energies -528.726903 Eh
Sum of electronic and thermal Energies -528.721764 Eh
Sum of electronic and thermal Enthalpies -528.720820 Eh
Sum of electronic and thermal Free Energies -528.756248 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 0.5894 1.6950 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4821 -34.3972 -39.0748 0.9628 0.3518 -1.4060

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Energies

Energy Value Units
SCF Done: -528.832305833 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7681

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1017 0.3347 1.5366 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2254 -33.7068 -40.7533 0.7802 0.1999 -1.2203

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Energies

Energy Value Units
SCF Done: -528.832305833 Eh
Zero-point correction 0.096207 Eh
Thermal correction to Energy 0.101475 Eh
Thermal correction to Enthalpy 0.102419 Eh
Thermal correction to Gibbs Free Energy 0.066718 Eh
Sum of electronic and zero-point Energies -528.736098 Eh
Sum of electronic and thermal Energies -528.730831 Eh
Sum of electronic and thermal Enthalpies -528.729887 Eh
Sum of electronic and thermal Free Energies -528.765588 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7681

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1017 0.3347 1.5366 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2254 -33.7068 -40.7533 0.7802 0.1999 -1.2203

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Energies

Energy Value Units
SCF Done: -530.644927048 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
-2.1047 0.7412 1.5664 2.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3173 -33.9051 -38.6631 0.9665 0.4340 -1.5193

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Energies

Energy Value Units
SCF Done: -530.644927048 Eh
Zero-point correction 0.089583 Eh
Thermal correction to Energy 0.094937 Eh
Thermal correction to Enthalpy 0.095881 Eh
Thermal correction to Gibbs Free Energy 0.060173 Eh
Sum of electronic and zero-point Energies -530.555344 Eh
Sum of electronic and thermal Energies -530.549990 Eh
Sum of electronic and thermal Enthalpies -530.549046 Eh
Sum of electronic and thermal Free Energies -530.584754 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
-2.1047 0.7412 1.5664 2.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3173 -33.9051 -38.6631 0.9665 0.4340 -1.5193

JOB |

Energies

Energy Value Units
SCF Done: -530.658373114 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7538

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1911 0.4676 1.4528 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2433 -33.9472 -40.8695 0.8971 0.3136 -1.4791

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Energies

Energy Value Units
SCF Done: -530.658373114 Eh
Zero-point correction 0.089409 Eh
Thermal correction to Energy 0.094840 Eh
Thermal correction to Enthalpy 0.095784 Eh
Thermal correction to Gibbs Free Energy 0.059929 Eh
Sum of electronic and zero-point Energies -530.568964 Eh
Sum of electronic and thermal Energies -530.563533 Eh
Sum of electronic and thermal Enthalpies -530.562589 Eh
Sum of electronic and thermal Free Energies -530.598444 Eh

Energy Value Units

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
-2.1911 0.4676 1.4528 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2433 -33.9472 -40.8695 0.8971 0.3136 -1.4791

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