GENERAL INFO

Title: 000230123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O6
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: -682.791062601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2731 -0.8262 1.5064 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2899 -76.4403 -64.4949 4.1768 -1.1985 7.4439

JOB |

Energies

Energy Value Units
SCF Done: -682.791037487 Eh
Zero-point correction 0.120600 Eh
Thermal correction to Energy 0.132322 Eh
Thermal correction to Enthalpy 0.133266 Eh
Thermal correction to Gibbs Free Energy 0.081951 Eh
Sum of electronic and zero-point Energies -682.670438 Eh
Sum of electronic and thermal Energies -682.658716 Eh
Sum of electronic and thermal Enthalpies -682.657771 Eh
Sum of electronic and thermal Free Energies -682.709086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 -0.7297 -1.5780 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8759 -75.5657 -65.7150 -2.3944 -0.1031 -8.5101

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