GENERAL INFO

Title: 000185555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111021
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: -386.746005502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 -3.5102 0.0322 3.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6836 -60.0649 -54.3149 -1.7468 -0.7422 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -386.746036654 Eh
Zero-point correction 0.179385 Eh
Thermal correction to Energy 0.188993 Eh
Thermal correction to Enthalpy 0.189937 Eh
Thermal correction to Gibbs Free Energy 0.144046 Eh
Sum of electronic and zero-point Energies -386.566652 Eh
Sum of electronic and thermal Energies -386.557044 Eh
Sum of electronic and thermal Enthalpies -386.556100 Eh
Sum of electronic and thermal Free Energies -386.601991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2949 -3.4332 0.3912 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2557 -60.2643 -54.4519 1.4703 -0.8387 0.8842

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