GENERAL INFO

Title: 000029716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.859993727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 -5.1392 -0.8192 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4762 -64.5625 -52.6013 -2.8260 -0.4055 -0.5493

JOB |

Energies

Energy Value Units
SCF Done: -423.859987269 Eh
Zero-point correction 0.178481 Eh
Thermal correction to Energy 0.188161 Eh
Thermal correction to Enthalpy 0.189105 Eh
Thermal correction to Gibbs Free Energy 0.143615 Eh
Sum of electronic and zero-point Energies -423.681507 Eh
Sum of electronic and thermal Energies -423.671826 Eh
Sum of electronic and thermal Enthalpies -423.670882 Eh
Sum of electronic and thermal Free Energies -423.716373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2811 -5.1245 0.9104 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4757 -65.4248 -52.6173 2.9157 -0.4741 0.8206

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