GENERAL INFO

Title: 000255034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.351650737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8071 -5.2441 -0.4156 6.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1706 -109.6746 -109.0559 7.2222 -0.0459 -0.5489

JOB |

Energies

Energy Value Units
SCF Done: -798.351743885 Eh
Zero-point correction 0.208834 Eh
Thermal correction to Energy 0.222392 Eh
Thermal correction to Enthalpy 0.223336 Eh
Thermal correction to Gibbs Free Energy 0.167578 Eh
Sum of electronic and zero-point Energies -798.142910 Eh
Sum of electronic and thermal Energies -798.129352 Eh
Sum of electronic and thermal Enthalpies -798.128408 Eh
Sum of electronic and thermal Free Energies -798.184166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2711 -3.7922 0.0225 6.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9687 -102.3321 -109.0059 -11.7070 0.1157 -0.1009

Report data Creative Commons License
This HTML file Creative Commons License