GENERAL INFO

Title: 000224429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O6
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: -1253.64357671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2585 -151.4629 -158.5648 36.4916 -31.0824 2.4887

JOB |

Energies

Energy Value Units
SCF Done: -1253.64358924 Eh
Zero-point correction 0.289698 Eh
Thermal correction to Energy 0.313559 Eh
Thermal correction to Enthalpy 0.314504 Eh
Thermal correction to Gibbs Free Energy 0.231827 Eh
Sum of electronic and zero-point Energies -1253.353891 Eh
Sum of electronic and thermal Energies -1253.330030 Eh
Sum of electronic and thermal Enthalpies -1253.329086 Eh
Sum of electronic and thermal Free Energies -1253.411762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0668 -154.1936 -154.0271 47.0618 8.9741 -2.3745

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