GENERAL INFO

Title: 000288047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2
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: -646.921821698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6493 1.8420 0.0008 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2236 -87.6780 -96.0033 22.3038 0.0042 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -646.921848839 Eh
Zero-point correction 0.177861 Eh
Thermal correction to Energy 0.189233 Eh
Thermal correction to Enthalpy 0.190177 Eh
Thermal correction to Gibbs Free Energy 0.140326 Eh
Sum of electronic and zero-point Energies -646.743988 Eh
Sum of electronic and thermal Energies -646.732616 Eh
Sum of electronic and thermal Enthalpies -646.731672 Eh
Sum of electronic and thermal Free Energies -646.781523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5993 -1.8589 0.0008 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0253 -88.9857 -96.0043 22.6466 -0.0041 0.0025

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