GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_2_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451975
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: -1045.46709768 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6981 1.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9431 -61.0434 -69.8952 -1.5794 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1045.46709768 Eh
Zero-point correction 0.218726 Eh
Thermal correction to Energy 0.227734 Eh
Thermal correction to Enthalpy 0.228679 Eh
Thermal correction to Gibbs Free Energy 0.184370 Eh
Sum of electronic and zero-point Energies -1045.248372 Eh
Sum of electronic and thermal Energies -1045.239363 Eh
Sum of electronic and thermal Enthalpies -1045.238419 Eh
Sum of electronic and thermal Free Energies -1045.282728 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.6981 1.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9431 -61.0434 -69.8952 -1.5794 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.66035776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.4767 2.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3344 -69.6560 -72.2417 -9.9891 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License