GENERAL INFO

Title: 000137176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71201
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: -386.723083659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4931 0.2914 -1.8163 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7698 -50.3908 -55.9807 -0.5118 -5.7241 -0.5848

JOB |

Energies

Energy Value Units
SCF Done: -386.723159344 Eh
Zero-point correction 0.180851 Eh
Thermal correction to Energy 0.189445 Eh
Thermal correction to Enthalpy 0.190390 Eh
Thermal correction to Gibbs Free Energy 0.147555 Eh
Sum of electronic and zero-point Energies -386.542308 Eh
Sum of electronic and thermal Energies -386.533714 Eh
Sum of electronic and thermal Enthalpies -386.532770 Eh
Sum of electronic and thermal Free Energies -386.575605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4718 0.0111 -1.8794 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6830 -50.5318 -56.2819 -1.5917 -5.9055 -1.1200

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