GENERAL INFO

Title: 000083627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -610.053212732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3623 1.0226 0.0384 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3894 -68.0906 -94.3823 7.4706 0.3936 0.4505

JOB |

Energies

Energy Value Units
SCF Done: -610.053215668 Eh
Zero-point correction 0.195101 Eh
Thermal correction to Energy 0.206449 Eh
Thermal correction to Enthalpy 0.207393 Eh
Thermal correction to Gibbs Free Energy 0.157994 Eh
Sum of electronic and zero-point Energies -609.858115 Eh
Sum of electronic and thermal Energies -609.846767 Eh
Sum of electronic and thermal Enthalpies -609.845823 Eh
Sum of electronic and thermal Free Energies -609.895222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3566 1.0363 0.0016 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6305 -68.1137 -94.3934 -7.2856 -0.0094 0.0059

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