GENERAL INFO

Title: 000238862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145179
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: -1253.57221423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0104 -0.2376 -4.3065 7.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8248 -124.7891 -157.3022 -9.6227 -13.7100 -6.1741

JOB |

Energies

Energy Value Units
SCF Done: -1253.57222752 Eh
Zero-point correction 0.290624 Eh
Thermal correction to Energy 0.313523 Eh
Thermal correction to Enthalpy 0.314467 Eh
Thermal correction to Gibbs Free Energy 0.234450 Eh
Sum of electronic and zero-point Energies -1253.281604 Eh
Sum of electronic and thermal Energies -1253.258705 Eh
Sum of electronic and thermal Enthalpies -1253.257761 Eh
Sum of electronic and thermal Free Energies -1253.337777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3119 0.7155 3.7929 7.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9815 -127.2154 -155.7956 14.1834 13.8629 -4.6799

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