GENERAL INFO

Title: 000027971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18173
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: -386.728515026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2557 -2.6234 0.1202 4.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6546 -55.4033 -56.9814 -9.4454 0.4459 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -386.728518684 Eh
Zero-point correction 0.175524 Eh
Thermal correction to Energy 0.186788 Eh
Thermal correction to Enthalpy 0.187732 Eh
Thermal correction to Gibbs Free Energy 0.137900 Eh
Sum of electronic and zero-point Energies -386.552994 Eh
Sum of electronic and thermal Energies -386.541731 Eh
Sum of electronic and thermal Enthalpies -386.540786 Eh
Sum of electronic and thermal Free Energies -386.590619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1834 -2.7130 0.0061 4.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3771 -55.8765 -56.9817 9.3384 0.0065 0.0046

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