GENERAL INFO

Title: 000000354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -646.884689868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5199 0.5013 1.0969 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2045 -78.5379 -71.4487 9.0025 -3.6086 2.0039

JOB |

Energies

Energy Value Units
SCF Done: -646.884692548 Eh
Zero-point correction 0.143297 Eh
Thermal correction to Energy 0.156100 Eh
Thermal correction to Enthalpy 0.157044 Eh
Thermal correction to Gibbs Free Energy 0.100603 Eh
Sum of electronic and zero-point Energies -646.741396 Eh
Sum of electronic and thermal Energies -646.728593 Eh
Sum of electronic and thermal Enthalpies -646.727649 Eh
Sum of electronic and thermal Free Energies -646.784089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5134 -0.4470 1.1291 1.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2893 -78.8314 -71.2005 9.0248 3.0742 -1.6146

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