GENERAL INFO

Title: 000032438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19547
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: -386.720281857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8829 1.6079 -0.8603 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0389 -52.4739 -54.5190 -3.4275 2.4274 -0.3701

JOB |

Energies

Energy Value Units
SCF Done: -386.720284613 Eh
Zero-point correction 0.179527 Eh
Thermal correction to Energy 0.188604 Eh
Thermal correction to Enthalpy 0.189548 Eh
Thermal correction to Gibbs Free Energy 0.144826 Eh
Sum of electronic and zero-point Energies -386.540757 Eh
Sum of electronic and thermal Energies -386.531681 Eh
Sum of electronic and thermal Enthalpies -386.530736 Eh
Sum of electronic and thermal Free Energies -386.575458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8645 -1.6158 0.9058 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7801 -52.6628 -54.5960 3.5813 -2.6342 -0.2699

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