GENERAL INFO

Title: 000138810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71784
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: -386.726133574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 -0.2849 -0.3168 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6681 -52.7719 -50.7083 0.7156 -2.0386 0.6797

JOB |

Energies

Energy Value Units
SCF Done: -386.726076089 Eh
Zero-point correction 0.182799 Eh
Thermal correction to Energy 0.190416 Eh
Thermal correction to Enthalpy 0.191361 Eh
Thermal correction to Gibbs Free Energy 0.151115 Eh
Sum of electronic and zero-point Energies -386.543277 Eh
Sum of electronic and thermal Energies -386.535660 Eh
Sum of electronic and thermal Enthalpies -386.534716 Eh
Sum of electronic and thermal Free Energies -386.574961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2300 -0.3558 0.5272 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0404 -52.6755 -51.3131 -0.2518 -3.2744 -0.7743

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