GENERAL INFO

Title: 000137710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70787
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: -386.708155075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6503 2.3409 1.0439 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8967 -54.1040 -57.0012 1.1581 2.5196 0.2358

JOB |

Energies

Energy Value Units
SCF Done: -386.708148260 Eh
Zero-point correction 0.179606 Eh
Thermal correction to Energy 0.188907 Eh
Thermal correction to Enthalpy 0.189851 Eh
Thermal correction to Gibbs Free Energy 0.145229 Eh
Sum of electronic and zero-point Energies -386.528542 Eh
Sum of electronic and thermal Energies -386.519242 Eh
Sum of electronic and thermal Enthalpies -386.518297 Eh
Sum of electronic and thermal Free Energies -386.562919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7064 2.3686 0.8790 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8036 -54.1744 -57.3704 1.1036 1.9061 -0.1358

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