GENERAL INFO

Title: 000164979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -572.023890110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2494 -1.6214 0.0222 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7142 -63.1077 -86.7999 1.7050 -0.0501 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -572.023888846 Eh
Zero-point correction 0.189405 Eh
Thermal correction to Energy 0.200053 Eh
Thermal correction to Enthalpy 0.200997 Eh
Thermal correction to Gibbs Free Energy 0.152806 Eh
Sum of electronic and zero-point Energies -571.834484 Eh
Sum of electronic and thermal Energies -571.823836 Eh
Sum of electronic and thermal Enthalpies -571.822892 Eh
Sum of electronic and thermal Free Energies -571.871083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2648 1.5902 0.0109 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7255 -63.3121 -86.8002 1.7737 0.0652 -0.0314

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