GENERAL INFO

Title: 000107133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86172
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: -544.911807974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8309 0.5172 1.4689 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1635 -82.7366 -81.2802 1.5722 -4.2306 -3.6155

JOB |

Energies

Energy Value Units
SCF Done: -544.911968189 Eh
Zero-point correction 0.313419 Eh
Thermal correction to Energy 0.328270 Eh
Thermal correction to Enthalpy 0.329215 Eh
Thermal correction to Gibbs Free Energy 0.273231 Eh
Sum of electronic and zero-point Energies -544.598549 Eh
Sum of electronic and thermal Energies -544.583698 Eh
Sum of electronic and thermal Enthalpies -544.582754 Eh
Sum of electronic and thermal Free Energies -544.638737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8793 0.3177 -1.4975 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0536 -81.7621 -82.4163 -2.2598 -3.7730 3.6598

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