GENERAL INFO

Title: 000138903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71703
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: -386.728398653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2452 -0.7341 -0.0006 0.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5780 -53.7935 -57.8487 0.4960 0.0009 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -386.728396016 Eh
Zero-point correction 0.178183 Eh
Thermal correction to Energy 0.186873 Eh
Thermal correction to Enthalpy 0.187818 Eh
Thermal correction to Gibbs Free Energy 0.145530 Eh
Sum of electronic and zero-point Energies -386.550213 Eh
Sum of electronic and thermal Energies -386.541523 Eh
Sum of electronic and thermal Enthalpies -386.540578 Eh
Sum of electronic and thermal Free Energies -386.582866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2637 -0.7276 0.0003 0.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6245 -53.7878 -57.8486 0.2995 0.0006 0.0002

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