GENERAL INFO

Title: 000101169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3
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: -613.159772008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2282 -2.4944 1.7569 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2830 -74.9691 -81.0828 3.0940 -4.2232 -0.7222

JOB |

Energies

Energy Value Units
SCF Done: -613.159766724 Eh
Zero-point correction 0.198982 Eh
Thermal correction to Energy 0.211998 Eh
Thermal correction to Enthalpy 0.212943 Eh
Thermal correction to Gibbs Free Energy 0.157541 Eh
Sum of electronic and zero-point Energies -612.960784 Eh
Sum of electronic and thermal Energies -612.947768 Eh
Sum of electronic and thermal Enthalpies -612.946824 Eh
Sum of electronic and thermal Free Energies -613.002226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2081 -2.4323 -1.8553 3.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9997 -75.0970 -80.8855 -2.1812 -4.5167 0.8753

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