GENERAL INFO

Title: 000005976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3947
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: -190.203921180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 -0.2463 -1.0794 1.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2878 -24.1550 -26.8475 2.7214 -0.1552 -0.1920

JOB |

Energies

Energy Value Units
SCF Done: -190.203918052 Eh
Zero-point correction 0.106008 Eh
Thermal correction to Energy 0.111604 Eh
Thermal correction to Enthalpy 0.112548 Eh
Thermal correction to Gibbs Free Energy 0.078565 Eh
Sum of electronic and zero-point Energies -190.097910 Eh
Sum of electronic and thermal Energies -190.092314 Eh
Sum of electronic and thermal Enthalpies -190.091370 Eh
Sum of electronic and thermal Free Energies -190.125353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 -0.8821 1.0478 1.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5238 -27.0277 -27.0562 -2.4100 0.0397 0.1318

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