GENERAL INFO

Title: 000090772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -498.930058535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3024 0.1260 -1.8499 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5938 -52.1092 -63.8808 0.2486 1.6034 1.2650

JOB |

Energies

Energy Value Units
SCF Done: -498.930060896 Eh
Zero-point correction 0.179909 Eh
Thermal correction to Energy 0.191139 Eh
Thermal correction to Enthalpy 0.192083 Eh
Thermal correction to Gibbs Free Energy 0.143235 Eh
Sum of electronic and zero-point Energies -498.750151 Eh
Sum of electronic and thermal Energies -498.738922 Eh
Sum of electronic and thermal Enthalpies -498.737978 Eh
Sum of electronic and thermal Free Energies -498.786825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3106 -0.1692 1.8450 1.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5903 -52.1950 -63.9930 -0.2811 -1.7544 1.4212

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