GENERAL INFO

Title: 000231434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -571.996460115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5744 -2.2942 0.0918 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1264 -70.9523 -87.1535 -7.9993 0.8936 -0.5027

JOB |

Energies

Energy Value Units
SCF Done: -571.996459165 Eh
Zero-point correction 0.188981 Eh
Thermal correction to Energy 0.199646 Eh
Thermal correction to Enthalpy 0.200590 Eh
Thermal correction to Gibbs Free Energy 0.153122 Eh
Sum of electronic and zero-point Energies -571.807478 Eh
Sum of electronic and thermal Energies -571.796814 Eh
Sum of electronic and thermal Enthalpies -571.795869 Eh
Sum of electronic and thermal Free Energies -571.843337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6033 -2.2758 -0.0233 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2011 -71.2408 -87.1892 7.6605 0.1147 0.0217

Report data Creative Commons License
This HTML file Creative Commons License