GENERAL INFO

Title: 000112755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.043998727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9830 0.5504 -1.3465 1.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8922 -79.8214 -88.2033 -4.4267 4.7512 2.2750

JOB |

Energies

Energy Value Units
SCF Done: -582.044074285 Eh
Zero-point correction 0.309902 Eh
Thermal correction to Energy 0.326859 Eh
Thermal correction to Enthalpy 0.327803 Eh
Thermal correction to Gibbs Free Energy 0.264013 Eh
Sum of electronic and zero-point Energies -581.734172 Eh
Sum of electronic and thermal Energies -581.717215 Eh
Sum of electronic and thermal Enthalpies -581.716271 Eh
Sum of electronic and thermal Free Energies -581.780061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0412 0.4307 1.3471 1.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2876 -79.8400 -87.8648 3.9091 5.8106 -1.2698

Report data Creative Commons License
This HTML file Creative Commons License