GENERAL INFO

Title: 000000419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 5
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: -607.637289845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8959 -3.5782 0.7256 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1658 -67.3335 -67.0966 2.9825 8.6226 -1.3029

JOB |

Energies

Energy Value Units
SCF Done: -607.637278172 Eh
Zero-point correction 0.115447 Eh
Thermal correction to Energy 0.126806 Eh
Thermal correction to Enthalpy 0.127750 Eh
Thermal correction to Gibbs Free Energy 0.075897 Eh
Sum of electronic and zero-point Energies -607.521831 Eh
Sum of electronic and thermal Energies -607.510472 Eh
Sum of electronic and thermal Enthalpies -607.509528 Eh
Sum of electronic and thermal Free Energies -607.561382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8316 -3.3612 1.5079 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8487 -68.2749 -66.0907 5.2256 7.9176 -0.5029

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