GENERAL INFO

Title: 000137847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70678
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: -386.745482453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7893 -2.1829 -0.1586 3.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0338 -54.2311 -54.1830 -7.0798 0.0593 0.2719

JOB |

Energies

Energy Value Units
SCF Done: -386.745472304 Eh
Zero-point correction 0.178424 Eh
Thermal correction to Energy 0.188327 Eh
Thermal correction to Enthalpy 0.189271 Eh
Thermal correction to Gibbs Free Energy 0.143067 Eh
Sum of electronic and zero-point Energies -386.567048 Eh
Sum of electronic and thermal Energies -386.557146 Eh
Sum of electronic and thermal Enthalpies -386.556202 Eh
Sum of electronic and thermal Free Energies -386.602405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6717 -2.2999 0.3817 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3287 -54.8056 -54.2678 7.1142 -0.5398 0.3823

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