GENERAL INFO

Title: 000106455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2
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: -617.683097364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5291 -0.6053 -1.5762 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8307 -87.0929 -87.1709 2.4089 5.6507 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -617.683033409 Eh
Zero-point correction 0.272594 Eh
Thermal correction to Energy 0.287732 Eh
Thermal correction to Enthalpy 0.288676 Eh
Thermal correction to Gibbs Free Energy 0.228151 Eh
Sum of electronic and zero-point Energies -617.410440 Eh
Sum of electronic and thermal Energies -617.395302 Eh
Sum of electronic and thermal Enthalpies -617.394358 Eh
Sum of electronic and thermal Free Energies -617.454882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5317 0.0896 -1.6852 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7754 -87.1030 -87.1367 0.3038 -6.1672 0.0246

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