GENERAL INFO

Title: 000086864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57298
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: -386.734121998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4705 1.4450 1.3578 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4302 -53.8609 -53.1997 -4.2392 -3.8928 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -386.734154655 Eh
Zero-point correction 0.182004 Eh
Thermal correction to Energy 0.189843 Eh
Thermal correction to Enthalpy 0.190787 Eh
Thermal correction to Gibbs Free Energy 0.149246 Eh
Sum of electronic and zero-point Energies -386.552151 Eh
Sum of electronic and thermal Energies -386.544312 Eh
Sum of electronic and thermal Enthalpies -386.543368 Eh
Sum of electronic and thermal Free Energies -386.584908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 1.5276 -1.3308 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2953 -54.0219 -53.2681 4.5394 -3.8726 0.0783

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