GENERAL INFO

Title: 000015458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12417
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: -423.835254036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8543 1.4754 0.0087 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0589 -57.8577 -55.6358 3.7379 0.0029 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -423.835260927 Eh
Zero-point correction 0.174863 Eh
Thermal correction to Energy 0.185743 Eh
Thermal correction to Enthalpy 0.186687 Eh
Thermal correction to Gibbs Free Energy 0.139190 Eh
Sum of electronic and zero-point Energies -423.660398 Eh
Sum of electronic and thermal Energies -423.649518 Eh
Sum of electronic and thermal Enthalpies -423.648574 Eh
Sum of electronic and thermal Free Energies -423.696071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 1.4907 0.0008 1.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0479 -57.8937 -55.6358 3.5868 -0.0016 0.0003

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