GENERAL INFO

Title: 000068297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -573.213295344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 -2.0927 0.5432 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5401 -71.1857 -85.3727 3.7011 -4.2582 0.2246

JOB |

Energies

Energy Value Units
SCF Done: -573.213292095 Eh
Zero-point correction 0.211036 Eh
Thermal correction to Energy 0.222889 Eh
Thermal correction to Enthalpy 0.223834 Eh
Thermal correction to Gibbs Free Energy 0.172441 Eh
Sum of electronic and zero-point Energies -573.002257 Eh
Sum of electronic and thermal Energies -572.990403 Eh
Sum of electronic and thermal Enthalpies -572.989458 Eh
Sum of electronic and thermal Free Energies -573.040851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8069 2.0794 0.5923 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5448 -71.3410 -85.4302 3.4968 4.2763 0.0952

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