GENERAL INFO

Title: 000043413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 6
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: -913.469238733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7572 1.3523 -0.1015 3.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4440 -110.7533 -101.0457 -15.0666 -0.1966 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -913.469193231 Eh
Zero-point correction 0.198394 Eh
Thermal correction to Energy 0.214908 Eh
Thermal correction to Enthalpy 0.215852 Eh
Thermal correction to Gibbs Free Energy 0.152506 Eh
Sum of electronic and zero-point Energies -913.270799 Eh
Sum of electronic and thermal Energies -913.254286 Eh
Sum of electronic and thermal Enthalpies -913.253341 Eh
Sum of electronic and thermal Free Energies -913.316687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8086 -1.2034 -0.0579 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8540 -109.7749 -101.0510 -16.0964 -0.0163 0.1520

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