GENERAL INFO

Title: 000250031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2
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: -571.949669869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6393 4.0884 -0.1332 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9370 -77.2729 -87.5210 13.1613 -0.1932 -0.1493

JOB |

Energies

Energy Value Units
SCF Done: -571.949672219 Eh
Zero-point correction 0.186282 Eh
Thermal correction to Energy 0.197551 Eh
Thermal correction to Enthalpy 0.198495 Eh
Thermal correction to Gibbs Free Energy 0.147599 Eh
Sum of electronic and zero-point Energies -571.763391 Eh
Sum of electronic and thermal Energies -571.752122 Eh
Sum of electronic and thermal Enthalpies -571.751177 Eh
Sum of electronic and thermal Free Energies -571.802073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6418 4.0901 0.0226 4.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9497 -77.3848 -87.5232 13.1755 0.0761 -0.0576

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