GENERAL INFO

Title: 000083043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 8
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: -1063.83209226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0004 -3.4815 3.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6820 -102.2385 -118.0145 12.2727 0.0028 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1063.83210278 Eh
Zero-point correction 0.206468 Eh
Thermal correction to Energy 0.226665 Eh
Thermal correction to Enthalpy 0.227610 Eh
Thermal correction to Gibbs Free Energy 0.154971 Eh
Sum of electronic and zero-point Energies -1063.625635 Eh
Sum of electronic and thermal Energies -1063.605437 Eh
Sum of electronic and thermal Enthalpies -1063.604493 Eh
Sum of electronic and thermal Free Energies -1063.677132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0007 3.4814 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0954 -101.8246 -118.6391 -12.3424 -0.0083 0.0028

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