GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_5_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452022
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: -1057.68085132 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4261 0.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4496 -82.1015 -67.2585 -1.2275 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.68085132 Eh
Zero-point correction 0.197406 Eh
Thermal correction to Energy 0.207750 Eh
Thermal correction to Enthalpy 0.208694 Eh
Thermal correction to Gibbs Free Energy 0.161353 Eh
Sum of electronic and zero-point Energies -1057.483446 Eh
Sum of electronic and thermal Energies -1057.473101 Eh
Sum of electronic and thermal Enthalpies -1057.472157 Eh
Sum of electronic and thermal Free Energies -1057.519498 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4261 0.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4496 -82.1015 -67.2585 -1.2275 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.69617154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8561 0.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1952 -80.9009 -69.2836 -5.3704 0.0000 0.0000

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