GENERAL INFO

Title: 000008357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -763.411369781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4899 3.8682 2.2289 5.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6549 -79.1164 -88.1637 -11.6034 5.8212 -2.4342

JOB |

Energies

Energy Value Units
SCF Done: -763.411396761 Eh
Zero-point correction 0.205894 Eh
Thermal correction to Energy 0.221653 Eh
Thermal correction to Enthalpy 0.222597 Eh
Thermal correction to Gibbs Free Energy 0.162599 Eh
Sum of electronic and zero-point Energies -763.205503 Eh
Sum of electronic and thermal Energies -763.189744 Eh
Sum of electronic and thermal Enthalpies -763.188800 Eh
Sum of electronic and thermal Free Energies -763.248798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3047 4.1404 1.9170 5.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1696 -81.3713 -89.5136 -11.2755 5.0334 -1.2833

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