GENERAL INFO

Title: 000000972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 7
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: -757.951125973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0569 1.8706 -0.7562 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9379 -64.3646 -83.0416 -3.0985 -1.7924 0.2791

JOB |

Energies

Energy Value Units
SCF Done: -757.951119894 Eh
Zero-point correction 0.123739 Eh
Thermal correction to Energy 0.137088 Eh
Thermal correction to Enthalpy 0.138033 Eh
Thermal correction to Gibbs Free Energy 0.081080 Eh
Sum of electronic and zero-point Energies -757.827381 Eh
Sum of electronic and thermal Energies -757.814031 Eh
Sum of electronic and thermal Enthalpies -757.813087 Eh
Sum of electronic and thermal Free Energies -757.870039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 1.8826 0.6647 2.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7404 -64.5924 -83.0339 2.9044 -1.5693 -1.3143

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