GENERAL INFO

Title: 000270379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.061737230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0747 0.9413 0.7720 1.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4831 -110.9336 -112.1356 10.2264 6.9941 13.3849

JOB |

Energies

Energy Value Units
SCF Done: -951.061684922 Eh
Zero-point correction 0.260817 Eh
Thermal correction to Energy 0.278089 Eh
Thermal correction to Enthalpy 0.279034 Eh
Thermal correction to Gibbs Free Energy 0.211537 Eh
Sum of electronic and zero-point Energies -950.800868 Eh
Sum of electronic and thermal Energies -950.783595 Eh
Sum of electronic and thermal Enthalpies -950.782651 Eh
Sum of electronic and thermal Free Energies -950.850148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1099 -1.1117 0.4137 1.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9719 -102.8867 -119.6702 10.7529 -2.5943 -10.8764

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