GENERAL INFO

Title: 000229745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -874.866346170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3444 0.8395 2.1714 4.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7650 -105.9444 -113.0834 9.9937 -4.8420 11.0430

JOB |

Energies

Energy Value Units
SCF Done: -874.866303945 Eh
Zero-point correction 0.248931 Eh
Thermal correction to Energy 0.264968 Eh
Thermal correction to Enthalpy 0.265913 Eh
Thermal correction to Gibbs Free Energy 0.203115 Eh
Sum of electronic and zero-point Energies -874.617373 Eh
Sum of electronic and thermal Energies -874.601335 Eh
Sum of electronic and thermal Enthalpies -874.600391 Eh
Sum of electronic and thermal Free Energies -874.663189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6352 0.5890 -1.7450 4.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8267 -118.0691 -99.0447 -8.2344 -6.7868 1.6929

Report data Creative Commons License
This HTML file Creative Commons License