GENERAL INFO

Title: 000087957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -799.321378264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 -0.2892 1.0834 1.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2354 -84.7478 -89.7583 -0.2280 7.9203 -8.0375

JOB |

Energies

Energy Value Units
SCF Done: -799.321380722 Eh
Zero-point correction 0.180414 Eh
Thermal correction to Energy 0.196438 Eh
Thermal correction to Enthalpy 0.197382 Eh
Thermal correction to Gibbs Free Energy 0.132144 Eh
Sum of electronic and zero-point Energies -799.140967 Eh
Sum of electronic and thermal Energies -799.124942 Eh
Sum of electronic and thermal Enthalpies -799.123998 Eh
Sum of electronic and thermal Free Energies -799.189237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 0.2608 -1.0903 1.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1388 -85.1672 -89.4110 0.0482 -7.8895 -8.1443

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