GENERAL INFO

Title: 000297497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3
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: -874.716081549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2046 -0.6692 -0.5258 6.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4205 -120.1734 -112.8004 4.0293 -2.1419 2.4223

JOB |

Energies

Energy Value Units
SCF Done: -874.716084182 Eh
Zero-point correction 0.234110 Eh
Thermal correction to Energy 0.249987 Eh
Thermal correction to Enthalpy 0.250931 Eh
Thermal correction to Gibbs Free Energy 0.189934 Eh
Sum of electronic and zero-point Energies -874.481974 Eh
Sum of electronic and thermal Energies -874.466098 Eh
Sum of electronic and thermal Enthalpies -874.465153 Eh
Sum of electronic and thermal Free Energies -874.526150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2031 -0.6719 0.5394 6.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4061 -119.9992 -112.9546 -4.2014 -2.0734 -2.6669

Report data Creative Commons License
This HTML file Creative Commons License