GENERAL INFO

Title: 000043967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29021
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: -423.835029597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 1.5324 -0.3895 1.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1301 -59.3109 -54.5447 1.0667 0.1039 0.1057

JOB |

Energies

Energy Value Units
SCF Done: -423.834986869 Eh
Zero-point correction 0.175835 Eh
Thermal correction to Energy 0.186799 Eh
Thermal correction to Enthalpy 0.187743 Eh
Thermal correction to Gibbs Free Energy 0.137526 Eh
Sum of electronic and zero-point Energies -423.659151 Eh
Sum of electronic and thermal Energies -423.648188 Eh
Sum of electronic and thermal Enthalpies -423.647244 Eh
Sum of electronic and thermal Free Energies -423.697461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0976 1.5533 -0.2922 1.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2173 -58.4459 -55.2783 -1.0456 1.0027 1.8139

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