GENERAL INFO

Title: 000150761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -725.412530706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8787 0.1921 0.0004 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5417 -98.6590 -102.6954 -3.1804 0.0012 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -725.412530896 Eh
Zero-point correction 0.232849 Eh
Thermal correction to Energy 0.245903 Eh
Thermal correction to Enthalpy 0.246847 Eh
Thermal correction to Gibbs Free Energy 0.192098 Eh
Sum of electronic and zero-point Energies -725.179682 Eh
Sum of electronic and thermal Energies -725.166628 Eh
Sum of electronic and thermal Enthalpies -725.165684 Eh
Sum of electronic and thermal Free Energies -725.220433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8788 -0.1902 0.0002 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4270 -98.6659 -102.6954 -3.2892 -0.0032 -0.0067

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