GENERAL INFO

Title: 000291655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.686851402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4353 0.3899 -0.1782 7.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1319 -82.1642 -104.7156 3.1955 -1.6919 -0.9115

JOB |

Energies

Energy Value Units
SCF Done: -873.686871742 Eh
Zero-point correction 0.223631 Eh
Thermal correction to Energy 0.238829 Eh
Thermal correction to Enthalpy 0.239774 Eh
Thermal correction to Gibbs Free Energy 0.181734 Eh
Sum of electronic and zero-point Energies -873.463241 Eh
Sum of electronic and thermal Energies -873.448042 Eh
Sum of electronic and thermal Enthalpies -873.447098 Eh
Sum of electronic and thermal Free Energies -873.505138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3939 0.8899 0.0024 7.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0955 -82.7161 -104.6969 6.2057 -0.0082 0.0119

Report data Creative Commons License
This HTML file Creative Commons License