GENERAL INFO

Title: 000144526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77142
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: -386.687609051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9369 -3.4954 -0.0234 3.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0959 -61.8438 -54.3742 0.0792 0.0517 -0.0340

JOB |

Energies

Energy Value Units
SCF Done: -386.687602012 Eh
Zero-point correction 0.174664 Eh
Thermal correction to Energy 0.186365 Eh
Thermal correction to Enthalpy 0.187309 Eh
Thermal correction to Gibbs Free Energy 0.136244 Eh
Sum of electronic and zero-point Energies -386.512938 Eh
Sum of electronic and thermal Energies -386.501237 Eh
Sum of electronic and thermal Enthalpies -386.500293 Eh
Sum of electronic and thermal Free Energies -386.551358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 -3.4615 0.0071 3.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8184 -62.4261 -54.3741 0.1876 0.0347 -0.0079

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