GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451990
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 K
Pressure 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: -1057.70340365 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8491 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4705 -72.4559 -76.9779 -9.0833 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.197728 Eh
Thermal correction to Energy 0.207886 Eh
Thermal correction to Enthalpy 0.208831 Eh
Thermal correction to Gibbs Free Energy 0.161970 Eh
Sum of electronic and zero-point Energies -1057.505676 Eh
Sum of electronic and thermal Energies -1057.495517 Eh
Sum of electronic and thermal Enthalpies -1057.494573 Eh
Sum of electronic and thermal Free Energies -1057.541434 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8491 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4704 -72.4559 -76.9779 -9.0833 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.34606016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0443 0.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0111 -59.0934 -78.0352 -8.4157 0.0000 0.0000

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