GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_5_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452023
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 K
Pressure 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: -1057.69644403 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6215 0.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6572 -82.4424 -68.8658 3.7294 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.197112 Eh
Thermal correction to Energy 0.207525 Eh
Thermal correction to Enthalpy 0.208469 Eh
Thermal correction to Gibbs Free Energy 0.160959 Eh
Sum of electronic and zero-point Energies -1057.499332 Eh
Sum of electronic and thermal Energies -1057.488919 Eh
Sum of electronic and thermal Enthalpies -1057.487975 Eh
Sum of electronic and thermal Free Energies -1057.535485 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6215 0.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6572 -82.4424 -68.8658 3.7294 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.33252037 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7152 -90.1664 -62.6540 -1.7083 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.33252037 Eh
Zero-point correction 0.181082 Eh
Thermal correction to Energy 0.191576 Eh
Thermal correction to Enthalpy 0.192520 Eh
Thermal correction to Gibbs Free Energy 0.144388 Eh
Sum of electronic and zero-point Energies -1061.151439 Eh
Sum of electronic and thermal Energies -1061.140944 Eh
Sum of electronic and thermal Enthalpies -1061.140000 Eh
Sum of electronic and thermal Free Energies -1061.188132 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7152 -90.1665 -62.6540 -1.7083 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.36911090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6447 0.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5341 -81.9378 -69.1451 -4.0905 0.0000 0.0000

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