GENERAL INFO

Title: 000252251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2
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: -341.209585574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -4.8645 0.0014 4.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3194 -49.1717 -43.4034 0.0037 3.7155 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -341.209583730 Eh
Zero-point correction 0.106037 Eh
Thermal correction to Energy 0.113550 Eh
Thermal correction to Enthalpy 0.114494 Eh
Thermal correction to Gibbs Free Energy 0.073626 Eh
Sum of electronic and zero-point Energies -341.103547 Eh
Sum of electronic and thermal Energies -341.096033 Eh
Sum of electronic and thermal Enthalpies -341.095089 Eh
Sum of electronic and thermal Free Energies -341.135958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.8645 0.0001 4.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4529 -50.2590 -43.2699 -0.0001 -3.2753 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License