GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_5_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452026
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 0.182697 Eh
Thermal correction to Energy 0.193847 Eh
Thermal correction to Enthalpy 0.194791 Eh
Thermal correction to Gibbs Free Energy 0.145772 Eh
Sum of electronic and zero-point Energies -1061.186450 Eh
Sum of electronic and thermal Energies -1061.175300 Eh
Sum of electronic and thermal Enthalpies -1061.174356 Eh
Sum of electronic and thermal Free Energies -1061.223375 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4630 0.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9304 -83.2506 -68.6087 -2.1249 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.182697 Eh
Thermal correction to Energy 0.193847 Eh
Thermal correction to Enthalpy 0.194791 Eh
Thermal correction to Gibbs Free Energy 0.145772 Eh
Sum of electronic and zero-point Energies -1061.186450 Eh
Sum of electronic and thermal Energies -1061.175300 Eh
Sum of electronic and thermal Enthalpies -1061.174356 Eh
Sum of electronic and thermal Free Energies -1061.223375 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4630 0.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9304 -83.2506 -68.6087 -2.1249 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.34502924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2700 0.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1371 -81.2659 -66.2297 -0.0388 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License