GENERAL INFO

Title: 000012516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12714
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: -423.843062514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 1.4611 -0.2122 1.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2434 -58.5918 -55.2651 -1.3509 0.1076 0.6787

JOB |

Energies

Energy Value Units
SCF Done: -423.843062313 Eh
Zero-point correction 0.175497 Eh
Thermal correction to Energy 0.186769 Eh
Thermal correction to Enthalpy 0.187713 Eh
Thermal correction to Gibbs Free Energy 0.137863 Eh
Sum of electronic and zero-point Energies -423.667565 Eh
Sum of electronic and thermal Energies -423.656293 Eh
Sum of electronic and thermal Enthalpies -423.655349 Eh
Sum of electronic and thermal Free Energies -423.705199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7397 -1.4856 0.0060 1.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2196 -58.6921 -55.1411 -1.6340 0.0367 0.0143

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