GENERAL INFO

Title: 000020500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1
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: -554.782729584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4361 -2.0418 0.0000 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1605 -75.6496 -86.9783 5.0760 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.782729114 Eh
Zero-point correction 0.179097 Eh
Thermal correction to Energy 0.188836 Eh
Thermal correction to Enthalpy 0.189780 Eh
Thermal correction to Gibbs Free Energy 0.143906 Eh
Sum of electronic and zero-point Energies -554.603632 Eh
Sum of electronic and thermal Energies -554.593893 Eh
Sum of electronic and thermal Enthalpies -554.592949 Eh
Sum of electronic and thermal Free Energies -554.638823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 -2.0352 0.0000 2.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2414 -75.5899 -86.9783 5.1436 0.0000 0.0001

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