GENERAL INFO

Title: 000076246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.219462115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3645 2.9385 -1.2173 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9299 -92.9598 -72.2787 -4.3237 0.5038 3.8882

JOB |

Energies

Energy Value Units
SCF Done: -650.219468518 Eh
Zero-point correction 0.197285 Eh
Thermal correction to Energy 0.210931 Eh
Thermal correction to Enthalpy 0.211875 Eh
Thermal correction to Gibbs Free Energy 0.156488 Eh
Sum of electronic and zero-point Energies -650.022183 Eh
Sum of electronic and thermal Energies -650.008537 Eh
Sum of electronic and thermal Enthalpies -650.007593 Eh
Sum of electronic and thermal Free Energies -650.062981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9641 2.9614 -1.5092 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5126 -89.7073 -73.6921 -5.7234 2.3343 6.1650

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