GENERAL INFO

Title: 000262177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2
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: -648.085134445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3701 -1.0566 -0.0071 7.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8406 -88.6919 -88.1773 -2.6786 -0.0109 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -648.085135093 Eh
Zero-point correction 0.197144 Eh
Thermal correction to Energy 0.209510 Eh
Thermal correction to Enthalpy 0.210454 Eh
Thermal correction to Gibbs Free Energy 0.157041 Eh
Sum of electronic and zero-point Energies -647.887991 Eh
Sum of electronic and thermal Energies -647.875625 Eh
Sum of electronic and thermal Enthalpies -647.874681 Eh
Sum of electronic and thermal Free Energies -647.928094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3868 0.9337 -0.0110 7.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6182 -88.7917 -88.1778 -3.1325 0.0292 0.0211

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