GENERAL INFO

Title: /PEtAm2_doublet PEtAm2_C2v_1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451965
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

JOB |

Energies

Energy Value Units
SCF Done: -522.476000851 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7588

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 5.9208 5.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9869 -30.5770 -37.8954 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -522.476000851 Eh
Zero-point correction 0.095378 Eh
Thermal correction to Energy 0.100304 Eh
Thermal correction to Enthalpy 0.101248 Eh
Thermal correction to Gibbs Free Energy 0.067099 Eh
Sum of electronic and zero-point Energies -522.380623 Eh
Sum of electronic and thermal Energies -522.375697 Eh
Sum of electronic and thermal Enthalpies -522.374752 Eh
Sum of electronic and thermal Free Energies -522.408902 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 5.9208 5.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9869 -30.5770 -37.8954 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -525.887044815 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7727

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.5291 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9854 -32.2116 -41.5894 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -525.887044815 Eh
Zero-point correction 0.085843 Eh
Thermal correction to Energy 0.091241 Eh
Thermal correction to Enthalpy 0.092186 Eh
Thermal correction to Gibbs Free Energy 0.057197 Eh
Sum of electronic and zero-point Energies -525.801202 Eh
Sum of electronic and thermal Energies -525.795803 Eh
Sum of electronic and thermal Enthalpies -525.794859 Eh
Sum of electronic and thermal Free Energies -525.829848 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.5291 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9854 -32.2116 -41.5894 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.652413420 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7779

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2467 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8159 -31.5533 -41.8912 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.652413420 Eh
Zero-point correction 0.087000 Eh
Thermal correction to Energy 0.093048 Eh
Thermal correction to Enthalpy 0.093992 Eh
Thermal correction to Gibbs Free Energy 0.057786 Eh
Sum of electronic and zero-point Energies -528.565414 Eh
Sum of electronic and thermal Energies -528.559366 Eh
Sum of electronic and thermal Enthalpies -528.558422 Eh
Sum of electronic and thermal Free Energies -528.594628 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7779

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2467 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8159 -31.5533 -41.8912 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.665983714 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7955

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.4245 4.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7602 -33.4663 -43.1478 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.665983714 Eh
Zero-point correction 0.086601 Eh
Thermal correction to Energy 0.092863 Eh
Thermal correction to Enthalpy 0.093808 Eh
Thermal correction to Gibbs Free Energy 0.057106 Eh
Sum of electronic and zero-point Energies -528.579382 Eh
Sum of electronic and thermal Energies -528.573120 Eh
Sum of electronic and thermal Enthalpies -528.572176 Eh
Sum of electronic and thermal Free Energies -528.608878 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7955

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.4245 4.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7602 -33.4663 -43.1478 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.499908756 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7561

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.5161 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5224 -31.1733 -41.1186 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.499908756 Eh
Zero-point correction 0.081531 Eh
Thermal correction to Energy 0.087561 Eh
Thermal correction to Enthalpy 0.088505 Eh
Thermal correction to Gibbs Free Energy 0.052318 Eh
Sum of electronic and zero-point Energies -530.418378 Eh
Sum of electronic and thermal Energies -530.412348 Eh
Sum of electronic and thermal Enthalpies -530.411404 Eh
Sum of electronic and thermal Free Energies -530.447591 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.5161 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5224 -31.1733 -41.1186 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.518943442 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7582

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.6997 3.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8450 -34.9712 -42.3326 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -530.518943442 Eh
Zero-point correction 0.081686 Eh
Thermal correction to Energy 0.087730 Eh
Thermal correction to Enthalpy 0.088675 Eh
Thermal correction to Gibbs Free Energy 0.052469 Eh
Sum of electronic and zero-point Energies -530.437258 Eh
Sum of electronic and thermal Energies -530.431213 Eh
Sum of electronic and thermal Enthalpies -530.430269 Eh
Sum of electronic and thermal Free Energies -530.466475 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.6997 3.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8450 -34.9712 -42.3326 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License