GENERAL INFO

Title: 000263701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.082457482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0006 -2.6834 -0.9356 7.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0759 -91.8280 -84.8486 -10.3186 -12.5861 1.4998

JOB |

Energies

Energy Value Units
SCF Done: -647.082435744 Eh
Zero-point correction 0.187207 Eh
Thermal correction to Energy 0.201669 Eh
Thermal correction to Enthalpy 0.202613 Eh
Thermal correction to Gibbs Free Energy 0.145230 Eh
Sum of electronic and zero-point Energies -646.895228 Eh
Sum of electronic and thermal Energies -646.880767 Eh
Sum of electronic and thermal Enthalpies -646.879823 Eh
Sum of electronic and thermal Free Energies -646.937206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9850 -2.6852 1.0407 7.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8213 -87.8353 -88.7148 -15.7257 -2.0928 5.1058

Report data Creative Commons License
This HTML file Creative Commons License