GENERAL INFO

Title: 000287120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O5
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: -646.919809744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 2.2075 -0.0036 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3545 -81.8954 -74.4060 -0.2720 -5.8151 0.0766

JOB |

Energies

Energy Value Units
SCF Done: -646.919814206 Eh
Zero-point correction 0.145867 Eh
Thermal correction to Energy 0.157209 Eh
Thermal correction to Enthalpy 0.158153 Eh
Thermal correction to Gibbs Free Energy 0.106602 Eh
Sum of electronic and zero-point Energies -646.773947 Eh
Sum of electronic and thermal Energies -646.762605 Eh
Sum of electronic and thermal Enthalpies -646.761661 Eh
Sum of electronic and thermal Free Energies -646.813212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -2.2076 -0.0007 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3832 -82.4671 -75.3754 0.0324 3.6670 -0.0060

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