GENERAL INFO

Title: 000087112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 3
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: -609.546576872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3225 4.5676 -0.0011 7.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5085 -72.5873 -75.5753 15.0495 -0.0050 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -609.546578308 Eh
Zero-point correction 0.133013 Eh
Thermal correction to Energy 0.143014 Eh
Thermal correction to Enthalpy 0.143959 Eh
Thermal correction to Gibbs Free Energy 0.096954 Eh
Sum of electronic and zero-point Energies -609.413565 Eh
Sum of electronic and thermal Energies -609.403564 Eh
Sum of electronic and thermal Enthalpies -609.402620 Eh
Sum of electronic and thermal Free Energies -609.449624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3035 4.5897 0.0011 7.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9051 -72.6886 -75.5754 -14.8405 -0.0046 0.0023

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