GENERAL INFO

Title: 000229542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N4O7
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: -1512.78916093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4815 1.8810 1.6143 6.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9670 -205.1045 -171.1193 -26.8788 -10.5714 3.7250

JOB |

Energies

Energy Value Units
SCF Done: -1512.78911648 Eh
Zero-point correction 0.291865 Eh
Thermal correction to Energy 0.317541 Eh
Thermal correction to Enthalpy 0.318485 Eh
Thermal correction to Gibbs Free Energy 0.233350 Eh
Sum of electronic and zero-point Energies -1512.497251 Eh
Sum of electronic and thermal Energies -1512.471575 Eh
Sum of electronic and thermal Enthalpies -1512.470631 Eh
Sum of electronic and thermal Free Energies -1512.555766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6777 -1.0232 1.5858 6.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0495 -210.8165 -171.4679 -24.3916 13.0871 1.0416

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