GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_Ci_1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452030
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1061.37501699 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7194 -77.1251 -69.6499 -0.3635 -9.2025 -1.7560

JOB |

Energies

Energy Value Units
Zero-point correction 0.183166 Eh
Thermal correction to Energy 0.194119 Eh
Thermal correction to Enthalpy 0.195063 Eh
Thermal correction to Gibbs Free Energy 0.145886 Eh
Sum of electronic and zero-point Energies -1061.191851 Eh
Sum of electronic and thermal Energies -1061.180898 Eh
Sum of electronic and thermal Enthalpies -1061.179954 Eh
Sum of electronic and thermal Free Energies -1061.229131 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7194 -77.1251 -69.6499 -0.3635 -9.2025 -1.7560

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