GENERAL INFO

Title: 000297065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2
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: -570.781299222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6957 0.3195 0.0014 4.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9689 -91.7289 -75.3518 9.5325 0.0000 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -570.781300986 Eh
Zero-point correction 0.164235 Eh
Thermal correction to Energy 0.174385 Eh
Thermal correction to Enthalpy 0.175329 Eh
Thermal correction to Gibbs Free Energy 0.127705 Eh
Sum of electronic and zero-point Energies -570.617066 Eh
Sum of electronic and thermal Energies -570.606916 Eh
Sum of electronic and thermal Enthalpies -570.605972 Eh
Sum of electronic and thermal Free Energies -570.653596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6898 0.3969 0.0010 4.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1147 -92.0500 -75.3518 9.5269 0.0017 0.0072

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