GENERAL INFO

Title: 000028068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -506.873689362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 1.6851 0.5058 1.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0198 -78.3831 -76.1244 8.9314 3.7681 0.6886

JOB |

Energies

Energy Value Units
SCF Done: -506.873624437 Eh
Zero-point correction 0.311388 Eh
Thermal correction to Energy 0.324969 Eh
Thermal correction to Enthalpy 0.325913 Eh
Thermal correction to Gibbs Free Energy 0.271054 Eh
Sum of electronic and zero-point Energies -506.562237 Eh
Sum of electronic and thermal Energies -506.548655 Eh
Sum of electronic and thermal Enthalpies -506.547711 Eh
Sum of electronic and thermal Free Energies -506.602570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0762 -1.7120 -0.4140 1.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6508 -78.6477 -76.2458 -8.9454 -3.2580 0.6817

Report data Creative Commons License
This HTML file Creative Commons License