GENERAL INFO

Title: 000134974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -645.723952454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 0.8477 0.0061 0.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6556 -71.9703 -70.8701 0.9113 -0.5260 -0.0709

JOB |

Energies

Energy Value Units
SCF Done: -645.723944190 Eh
Zero-point correction 0.123647 Eh
Thermal correction to Energy 0.134098 Eh
Thermal correction to Enthalpy 0.135042 Eh
Thermal correction to Gibbs Free Energy 0.088054 Eh
Sum of electronic and zero-point Energies -645.600297 Eh
Sum of electronic and thermal Energies -645.589847 Eh
Sum of electronic and thermal Enthalpies -645.588902 Eh
Sum of electronic and thermal Free Energies -645.635890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 -0.8473 0.0003 0.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7200 -71.8626 -70.8866 1.4827 0.0059 0.0041

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