GENERAL INFO

Title: 000000042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5353
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: -799.345446656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4337 0.5369 -1.0023 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6199 -98.1786 -88.8424 -7.2982 5.0539 -2.2939

JOB |

Energies

Energy Value Units
SCF Done: -799.345442869 Eh
Zero-point correction 0.180446 Eh
Thermal correction to Energy 0.196349 Eh
Thermal correction to Enthalpy 0.197293 Eh
Thermal correction to Gibbs Free Energy 0.133520 Eh
Sum of electronic and zero-point Energies -799.164997 Eh
Sum of electronic and thermal Energies -799.149094 Eh
Sum of electronic and thermal Enthalpies -799.148149 Eh
Sum of electronic and thermal Free Energies -799.211923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 -0.5228 -0.9586 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6598 -98.1206 -88.5814 -7.3175 -5.3387 2.4315

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