GENERAL INFO

Title: 000020967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -544.922155834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5855 4.0698 0.7147 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8756 -91.5552 -79.1426 -19.8134 -3.6177 -1.9568

JOB |

Energies

Energy Value Units
SCF Done: -544.922150944 Eh
Zero-point correction 0.310881 Eh
Thermal correction to Energy 0.327714 Eh
Thermal correction to Enthalpy 0.328658 Eh
Thermal correction to Gibbs Free Energy 0.263142 Eh
Sum of electronic and zero-point Energies -544.611270 Eh
Sum of electronic and thermal Energies -544.594437 Eh
Sum of electronic and thermal Enthalpies -544.593493 Eh
Sum of electronic and thermal Free Energies -544.659009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5362 -4.0847 0.8012 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2376 -92.0245 -79.2877 -20.5874 4.2689 2.4070

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