GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451995
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): 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
Zero-point correction 0.183215 Eh
Thermal correction to Energy 0.194120 Eh
Thermal correction to Enthalpy 0.195064 Eh
Thermal correction to Gibbs Free Energy 0.146714 Eh
Sum of electronic and zero-point Energies -1061.192182 Eh
Sum of electronic and thermal Energies -1061.181278 Eh
Sum of electronic and thermal Enthalpies -1061.180333 Eh
Sum of electronic and thermal Free Energies -1061.228683 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8424 0.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9231 -72.4988 -77.4239 -8.2364 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.183215 Eh
Thermal correction to Energy 0.194120 Eh
Thermal correction to Enthalpy 0.195064 Eh
Thermal correction to Gibbs Free Energy 0.146714 Eh
Sum of electronic and zero-point Energies -1061.192182 Eh
Sum of electronic and thermal Energies -1061.181278 Eh
Sum of electronic and thermal Enthalpies -1061.180333 Eh
Sum of electronic and thermal Free Energies -1061.228683 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8424 0.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9231 -72.4988 -77.4239 -8.2364 0.0000 0.0000

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