GENERAL INFO

Title: 000207003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O6
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: -1252.33614105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4369 -2.6575 3.2477 4.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5024 -151.0858 -147.6752 2.1729 14.4309 15.2990

JOB |

Energies

Energy Value Units
SCF Done: -1252.33609640 Eh
Zero-point correction 0.265819 Eh
Thermal correction to Energy 0.288068 Eh
Thermal correction to Enthalpy 0.289013 Eh
Thermal correction to Gibbs Free Energy 0.210840 Eh
Sum of electronic and zero-point Energies -1252.070277 Eh
Sum of electronic and thermal Energies -1252.048028 Eh
Sum of electronic and thermal Enthalpies -1252.047084 Eh
Sum of electronic and thermal Free Energies -1252.125256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5076 4.2836 -1.7105 4.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0861 -151.4069 -141.7964 -22.0704 0.1905 9.9621

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