GENERAL INFO

Title: 000017278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -570.758464503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9297 0.0002 -0.0002 5.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9278 -85.5986 -81.9269 0.0002 0.0002 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -570.758464503 Eh
Zero-point correction 0.162284 Eh
Thermal correction to Energy 0.173914 Eh
Thermal correction to Enthalpy 0.174858 Eh
Thermal correction to Gibbs Free Energy 0.123821 Eh
Sum of electronic and zero-point Energies -570.596181 Eh
Sum of electronic and thermal Energies -570.584551 Eh
Sum of electronic and thermal Enthalpies -570.583607 Eh
Sum of electronic and thermal Free Energies -570.634644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9297 0.0000 0.0007 5.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7836 -85.5986 -81.9268 0.0000 0.0019 0.0069

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