GENERAL INFO

Title: 000001322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -190.196933835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 0.0124 0.0103 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8486 -27.0535 -26.7674 -0.1878 1.0713 4.2216

JOB |

Energies

Energy Value Units
SCF Done: -190.196950389 Eh
Zero-point correction 0.106726 Eh
Thermal correction to Energy 0.112483 Eh
Thermal correction to Enthalpy 0.113427 Eh
Thermal correction to Gibbs Free Energy 0.078352 Eh
Sum of electronic and zero-point Energies -190.090224 Eh
Sum of electronic and thermal Energies -190.084468 Eh
Sum of electronic and thermal Enthalpies -190.083523 Eh
Sum of electronic and thermal Free Energies -190.118598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 0.0140 0.0076 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8411 -25.2978 -28.5306 0.1076 0.9855 3.9243

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