GENERAL INFO

Title: 000106765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86366
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: -544.933422269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 -0.9982 1.1587 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0474 -79.7666 -83.4836 0.1722 2.5145 1.2447

JOB |

Energies

Energy Value Units
SCF Done: -544.933438904 Eh
Zero-point correction 0.312408 Eh
Thermal correction to Energy 0.328210 Eh
Thermal correction to Enthalpy 0.329154 Eh
Thermal correction to Gibbs Free Energy 0.268330 Eh
Sum of electronic and zero-point Energies -544.621031 Eh
Sum of electronic and thermal Energies -544.605229 Eh
Sum of electronic and thermal Enthalpies -544.604284 Eh
Sum of electronic and thermal Free Energies -544.665109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3867 -0.9546 -1.1341 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9370 -79.9232 -83.4537 -0.3150 2.5748 -1.2535

Report data Creative Commons License
This HTML file Creative Commons License