GENERAL INFO

Title: 000192719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -570.815419334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8612 -79.0234 -85.0591 -12.6424 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.815418891 Eh
Zero-point correction 0.166906 Eh
Thermal correction to Energy 0.176273 Eh
Thermal correction to Enthalpy 0.177217 Eh
Thermal correction to Gibbs Free Energy 0.132109 Eh
Sum of electronic and zero-point Energies -570.648513 Eh
Sum of electronic and thermal Energies -570.639146 Eh
Sum of electronic and thermal Enthalpies -570.638202 Eh
Sum of electronic and thermal Free Energies -570.683310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6069 -79.2779 -85.0591 12.4761 0.0000 0.0000

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