GENERAL INFO

Title: 000138549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72015
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: -423.837122107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3745 -1.0383 -0.9971 1.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0759 -57.2994 -57.0025 1.1897 2.2202 -2.2854

JOB |

Energies

Energy Value Units
SCF Done: -423.837143732 Eh
Zero-point correction 0.175446 Eh
Thermal correction to Energy 0.186448 Eh
Thermal correction to Enthalpy 0.187392 Eh
Thermal correction to Gibbs Free Energy 0.137266 Eh
Sum of electronic and zero-point Energies -423.661698 Eh
Sum of electronic and thermal Energies -423.650696 Eh
Sum of electronic and thermal Enthalpies -423.649751 Eh
Sum of electronic and thermal Free Energies -423.699878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 -1.1345 0.8829 1.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1552 -57.7995 -56.4291 -1.3887 2.2536 2.1893

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