GENERAL INFO

Title: 000109280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.899669717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4214 -0.3370 -1.5500 1.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2749 -84.3061 -92.0547 0.2166 4.5235 -2.9692

JOB |

Energies

Energy Value Units
SCF Done: -618.899659577 Eh
Zero-point correction 0.294054 Eh
Thermal correction to Energy 0.310285 Eh
Thermal correction to Enthalpy 0.311230 Eh
Thermal correction to Gibbs Free Energy 0.250017 Eh
Sum of electronic and zero-point Energies -618.605606 Eh
Sum of electronic and thermal Energies -618.589374 Eh
Sum of electronic and thermal Enthalpies -618.588430 Eh
Sum of electronic and thermal Free Energies -618.649642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 0.3602 1.5674 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0234 -83.2741 -92.3043 2.0671 -3.5039 -3.8958

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