GENERAL INFO

Title: 000108529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -582.966107389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0905 -1.6303 0.9612 6.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1794 -90.9602 -83.0324 -9.1357 6.8117 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -582.966119453 Eh
Zero-point correction 0.315916 Eh
Thermal correction to Energy 0.333645 Eh
Thermal correction to Enthalpy 0.334589 Eh
Thermal correction to Gibbs Free Energy 0.267071 Eh
Sum of electronic and zero-point Energies -582.650204 Eh
Sum of electronic and thermal Energies -582.632474 Eh
Sum of electronic and thermal Enthalpies -582.631530 Eh
Sum of electronic and thermal Free Energies -582.699049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0753 1.4676 1.2708 6.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1118 -90.9468 -83.2403 -8.4521 -9.0566 -1.0858

Report data Creative Commons License
This HTML file Creative Commons License