GENERAL INFO

Title: 000103381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -622.220654080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5419 0.5146 2.8881 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3404 -92.4317 -97.8800 2.9558 11.5844 -1.1367

JOB |

Energies

Energy Value Units
SCF Done: -622.220719589 Eh
Zero-point correction 0.344802 Eh
Thermal correction to Energy 0.362405 Eh
Thermal correction to Enthalpy 0.363349 Eh
Thermal correction to Gibbs Free Energy 0.299621 Eh
Sum of electronic and zero-point Energies -621.875917 Eh
Sum of electronic and thermal Energies -621.858315 Eh
Sum of electronic and thermal Enthalpies -621.857370 Eh
Sum of electronic and thermal Free Energies -621.921099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 2.9095 -0.2520 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5734 -97.9187 -92.1862 -11.8571 -0.1588 -1.2739

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