GENERAL INFO

Title: 000257976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4
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: -949.755862845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.1366 -0.0004 6.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5447 -117.0740 -110.1841 -0.0032 21.3837 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -949.755909754 Eh
Zero-point correction 0.234904 Eh
Thermal correction to Energy 0.252903 Eh
Thermal correction to Enthalpy 0.253847 Eh
Thermal correction to Gibbs Free Energy 0.186732 Eh
Sum of electronic and zero-point Energies -949.521006 Eh
Sum of electronic and thermal Energies -949.503007 Eh
Sum of electronic and thermal Enthalpies -949.502062 Eh
Sum of electronic and thermal Free Energies -949.569178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 6.1368 6.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4865 -108.2392 -118.1736 19.1133 -0.0037 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License