GENERAL INFO

Title: 000075583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -834.993667569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6562 6.8104 0.0027 8.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6722 -96.3382 -91.8096 -25.4847 -0.0039 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -834.993661423 Eh
Zero-point correction 0.144428 Eh
Thermal correction to Energy 0.157757 Eh
Thermal correction to Enthalpy 0.158701 Eh
Thermal correction to Gibbs Free Energy 0.104835 Eh
Sum of electronic and zero-point Energies -834.849233 Eh
Sum of electronic and thermal Energies -834.835905 Eh
Sum of electronic and thermal Enthalpies -834.834960 Eh
Sum of electronic and thermal Free Energies -834.888827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1696 7.1868 -0.0027 8.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5577 -100.0743 -91.8098 24.2076 -0.0039 -0.0008

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