GENERAL INFO

Title: 000138902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.726537869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3184 -0.6830 0.0005 1.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3480 -51.7452 -57.9675 -3.4991 0.0019 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -386.726537789 Eh
Zero-point correction 0.178421 Eh
Thermal correction to Energy 0.187891 Eh
Thermal correction to Enthalpy 0.188835 Eh
Thermal correction to Gibbs Free Energy 0.144350 Eh
Sum of electronic and zero-point Energies -386.548117 Eh
Sum of electronic and thermal Energies -386.538647 Eh
Sum of electronic and thermal Enthalpies -386.537702 Eh
Sum of electronic and thermal Free Energies -386.582188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3189 -0.6820 0.0000 1.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6770 -51.7313 -57.9675 -3.5717 -0.0001 -0.0001

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