GENERAL INFO

Title: 000083667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55248
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: -386.710734820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5621 0.8118 0.0754 0.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6678 -53.2763 -56.9920 -2.9788 -0.9188 0.4920

JOB |

Energies

Energy Value Units
SCF Done: -386.710729762 Eh
Zero-point correction 0.178761 Eh
Thermal correction to Energy 0.188282 Eh
Thermal correction to Enthalpy 0.189227 Eh
Thermal correction to Gibbs Free Energy 0.144464 Eh
Sum of electronic and zero-point Energies -386.531969 Eh
Sum of electronic and thermal Energies -386.522447 Eh
Sum of electronic and thermal Enthalpies -386.521503 Eh
Sum of electronic and thermal Free Energies -386.566266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5914 0.7943 0.0019 0.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4243 -53.3331 -57.0873 -2.8226 0.0005 0.0006

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