GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451974
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
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 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -1045.43836492 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.7875 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4844 -69.0564 -69.9255 0.7287 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1045.43836492 Eh
Zero-point correction 0.216931 Eh
Thermal correction to Energy 0.226605 Eh
Thermal correction to Enthalpy 0.227549 Eh
Thermal correction to Gibbs Free Energy 0.180957 Eh
Sum of electronic and zero-point Energies -1045.221434 Eh
Sum of electronic and thermal Energies -1045.211760 Eh
Sum of electronic and thermal Enthalpies -1045.210816 Eh
Sum of electronic and thermal Free Energies -1045.257408 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.7875 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4844 -69.0564 -69.9255 0.7287 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1052.15305489 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8886 3.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5684 -64.9480 -77.1885 3.8132 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1052.15305489 Eh
Zero-point correction 0.196556 Eh
Thermal correction to Energy 0.206538 Eh
Thermal correction to Enthalpy 0.207482 Eh
Thermal correction to Gibbs Free Energy 0.161689 Eh
Sum of electronic and zero-point Energies -1051.956499 Eh
Sum of electronic and thermal Energies -1051.946517 Eh
Sum of electronic and thermal Enthalpies -1051.945573 Eh
Sum of electronic and thermal Free Energies -1051.991366 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8886 3.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5684 -64.9480 -77.1885 3.8132 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.67418219 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2733 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6471 -71.2689 -80.8472 -6.5449 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.67418219 Eh
Zero-point correction 0.199048 Eh
Thermal correction to Energy 0.208902 Eh
Thermal correction to Enthalpy 0.209846 Eh
Thermal correction to Gibbs Free Energy 0.163143 Eh
Sum of electronic and zero-point Energies -1057.475135 Eh
Sum of electronic and thermal Energies -1057.465280 Eh
Sum of electronic and thermal Enthalpies -1057.464336 Eh
Sum of electronic and thermal Free Energies -1057.511039 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.2733 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6471 -71.2689 -80.8472 -6.5449 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.68767454 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.3941 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7907 -65.9574 -81.3850 -1.8134 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.198787 Eh
Thermal correction to Energy 0.208649 Eh
Thermal correction to Enthalpy 0.209593 Eh
Thermal correction to Gibbs Free Energy 0.163012 Eh
Sum of electronic and zero-point Energies -1057.488888 Eh
Sum of electronic and thermal Energies -1057.479026 Eh
Sum of electronic and thermal Enthalpies -1057.478081 Eh
Sum of electronic and thermal Free Energies -1057.524662 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.3941 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7907 -65.9574 -81.3850 -1.8134 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.34770995 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.7659 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3703 -64.3330 -77.7490 -2.3703 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.34770995 Eh
Zero-point correction 0.184480 Eh
Thermal correction to Energy 0.194816 Eh
Thermal correction to Enthalpy 0.195761 Eh
Thermal correction to Gibbs Free Energy 0.149182 Eh
Sum of electronic and zero-point Energies -1061.163230 Eh
Sum of electronic and thermal Energies -1061.152894 Eh
Sum of electronic and thermal Enthalpies -1061.151949 Eh
Sum of electronic and thermal Free Energies -1061.198528 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.7659 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3703 -64.3330 -77.7490 -2.3703 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.36825641 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8656 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4215 -65.7545 -79.2586 -1.0910 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.184084 Eh
Thermal correction to Energy 0.194463 Eh
Thermal correction to Enthalpy 0.195407 Eh
Thermal correction to Gibbs Free Energy 0.148819 Eh
Sum of electronic and zero-point Energies -1061.184173 Eh
Sum of electronic and thermal Energies -1061.173793 Eh
Sum of electronic and thermal Enthalpies -1061.172849 Eh
Sum of electronic and thermal Free Energies -1061.219437 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.8656 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4215 -65.7545 -79.2586 -1.0910 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License