GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_5_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452021
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: -1045.44461369 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2426 0.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6238 -76.4940 -64.7192 -10.7704 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1045.44461369 Eh
Zero-point correction 0.214983 Eh
Thermal correction to Energy 0.225271 Eh
Thermal correction to Enthalpy 0.226215 Eh
Thermal correction to Gibbs Free Energy 0.177500 Eh
Sum of electronic and zero-point Energies -1045.229630 Eh
Sum of electronic and thermal Energies -1045.219343 Eh
Sum of electronic and thermal Enthalpies -1045.218398 Eh
Sum of electronic and thermal Free Energies -1045.267114 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2426 0.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6238 -76.4940 -64.7192 -10.7704 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.68064275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4079 0.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4307 -81.7633 -67.6776 -1.1850 0.0000 0.0000

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