GENERAL INFO

Title: 000072791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45595
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: -610.071869519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9012 -4.3165 0.0000 4.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2920 -84.7486 -91.1924 -2.2773 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -610.071867019 Eh
Zero-point correction 0.194435 Eh
Thermal correction to Energy 0.205427 Eh
Thermal correction to Enthalpy 0.206371 Eh
Thermal correction to Gibbs Free Energy 0.157821 Eh
Sum of electronic and zero-point Energies -609.877432 Eh
Sum of electronic and thermal Energies -609.866440 Eh
Sum of electronic and thermal Enthalpies -609.865496 Eh
Sum of electronic and thermal Free Energies -609.914046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 4.2719 0.0000 4.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5950 -84.9413 -91.1933 3.3523 -0.0001 0.0001

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