GENERAL INFO

Title: 000029062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22623
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: -190.210980803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 -0.3534 1.6348 1.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6089 -27.2721 -24.9339 -1.6894 1.7060 -0.4972

JOB |

Energies

Energy Value Units
SCF Done: -190.210987396 Eh
Zero-point correction 0.106888 Eh
Thermal correction to Energy 0.112682 Eh
Thermal correction to Enthalpy 0.113626 Eh
Thermal correction to Gibbs Free Energy 0.079010 Eh
Sum of electronic and zero-point Energies -190.104099 Eh
Sum of electronic and thermal Energies -190.098305 Eh
Sum of electronic and thermal Enthalpies -190.097361 Eh
Sum of electronic and thermal Free Energies -190.131977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4144 -0.5152 1.5703 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4134 -27.1912 -25.5219 -1.8405 1.3556 -0.5524

Report data Creative Commons License
This HTML file Creative Commons License