GENERAL INFO

Title: 000141902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -341.212292428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 0.0006 -0.2463 0.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9916 -40.0717 -53.8278 0.0011 -1.3186 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -341.212293573 Eh
Zero-point correction 0.106617 Eh
Thermal correction to Energy 0.112505 Eh
Thermal correction to Enthalpy 0.113449 Eh
Thermal correction to Gibbs Free Energy 0.076573 Eh
Sum of electronic and zero-point Energies -341.105677 Eh
Sum of electronic and thermal Energies -341.099789 Eh
Sum of electronic and thermal Enthalpies -341.098844 Eh
Sum of electronic and thermal Free Energies -341.135721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 -0.0006 -0.2401 0.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0191 -40.0719 -53.7562 0.0021 1.6066 -0.0069

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