GENERAL INFO

Title: 000014964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -684.918296221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5872 -6.5022 -0.8066 8.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9120 -73.9741 -73.6147 -2.7815 -2.1080 0.0559

JOB |

Energies

Energy Value Units
SCF Done: -684.918297655 Eh
Zero-point correction 0.149856 Eh
Thermal correction to Energy 0.162736 Eh
Thermal correction to Enthalpy 0.163680 Eh
Thermal correction to Gibbs Free Energy 0.111068 Eh
Sum of electronic and zero-point Energies -684.768441 Eh
Sum of electronic and thermal Energies -684.755562 Eh
Sum of electronic and thermal Enthalpies -684.754618 Eh
Sum of electronic and thermal Free Energies -684.807229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2945 -6.7906 0.0135 8.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8032 -74.4118 -73.4580 -3.1347 -1.4619 0.4658

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