GENERAL INFO

Title: 000093177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -493.488797418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8181 -1.6156 -0.0002 5.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3742 -64.6115 -71.7663 5.0811 -0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -493.488790791 Eh
Zero-point correction 0.131303 Eh
Thermal correction to Energy 0.139981 Eh
Thermal correction to Enthalpy 0.140925 Eh
Thermal correction to Gibbs Free Energy 0.097271 Eh
Sum of electronic and zero-point Energies -493.357488 Eh
Sum of electronic and thermal Energies -493.348810 Eh
Sum of electronic and thermal Enthalpies -493.347866 Eh
Sum of electronic and thermal Free Energies -493.391520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8412 -1.5451 0.0002 5.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7218 -64.7751 -71.7662 -5.1813 -0.0011 0.0000

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