GENERAL INFO

Title: 000269315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O7
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: -987.443109362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3644 -8.3706 1.1565 11.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6038 -105.2446 -110.4855 -12.4236 1.6836 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -987.443089891 Eh
Zero-point correction 0.182706 Eh
Thermal correction to Energy 0.199063 Eh
Thermal correction to Enthalpy 0.200007 Eh
Thermal correction to Gibbs Free Energy 0.138402 Eh
Sum of electronic and zero-point Energies -987.260384 Eh
Sum of electronic and thermal Energies -987.244027 Eh
Sum of electronic and thermal Enthalpies -987.243083 Eh
Sum of electronic and thermal Free Energies -987.304688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9017 -8.8845 -0.0144 11.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9634 -106.5774 -110.3807 12.6163 0.0477 -0.1089

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