GENERAL INFO

Title: 000166376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103627
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: -617.614958454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3357 -2.1473 0.0974 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6095 -91.6055 -82.8247 -1.3014 -0.9515 -1.3829

JOB |

Energies

Energy Value Units
SCF Done: -617.614958671 Eh
Zero-point correction 0.268931 Eh
Thermal correction to Energy 0.286360 Eh
Thermal correction to Enthalpy 0.287304 Eh
Thermal correction to Gibbs Free Energy 0.219627 Eh
Sum of electronic and zero-point Energies -617.346027 Eh
Sum of electronic and thermal Energies -617.328599 Eh
Sum of electronic and thermal Enthalpies -617.327655 Eh
Sum of electronic and thermal Free Energies -617.395332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3262 -2.1541 -0.0733 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0569 -91.6370 -82.8538 1.5729 -0.9540 1.5244

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