GENERAL INFO

Title: 000032240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19668
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: -386.750778863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2421 3.3292 0.0019 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9971 -59.0007 -54.8245 5.1761 -0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -386.750776085 Eh
Zero-point correction 0.177907 Eh
Thermal correction to Energy 0.187757 Eh
Thermal correction to Enthalpy 0.188701 Eh
Thermal correction to Gibbs Free Energy 0.143337 Eh
Sum of electronic and zero-point Energies -386.572869 Eh
Sum of electronic and thermal Energies -386.563019 Eh
Sum of electronic and thermal Enthalpies -386.562075 Eh
Sum of electronic and thermal Free Energies -386.607439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2214 -3.3493 0.0005 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7949 -59.5197 -54.8244 -5.2855 0.0030 0.0040

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