GENERAL INFO

Title: 000241643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.298930643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5388 -0.8973 -3.2402 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4234 -94.9052 -101.3094 5.8283 0.8943 11.3866

JOB |

Energies

Energy Value Units
SCF Done: -723.298946528 Eh
Zero-point correction 0.205079 Eh
Thermal correction to Energy 0.217919 Eh
Thermal correction to Enthalpy 0.218863 Eh
Thermal correction to Gibbs Free Energy 0.165742 Eh
Sum of electronic and zero-point Energies -723.093868 Eh
Sum of electronic and thermal Energies -723.081028 Eh
Sum of electronic and thermal Enthalpies -723.080084 Eh
Sum of electronic and thermal Free Energies -723.133205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6848 0.9528 3.1504 3.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9815 -94.6965 -102.2195 -5.8281 -0.1215 10.6331

Report data Creative Commons License
This HTML file Creative Commons License