GENERAL INFO

Title: 000089430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -704.342412241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 -0.6582 -0.8141 2.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1850 -112.7801 -110.9869 -0.7243 3.5093 -1.5353

JOB |

Energies

Energy Value Units
SCF Done: -704.342430768 Eh
Zero-point correction 0.468125 Eh
Thermal correction to Energy 0.491798 Eh
Thermal correction to Enthalpy 0.492743 Eh
Thermal correction to Gibbs Free Energy 0.410282 Eh
Sum of electronic and zero-point Energies -703.874305 Eh
Sum of electronic and thermal Energies -703.850632 Eh
Sum of electronic and thermal Enthalpies -703.849688 Eh
Sum of electronic and thermal Free Energies -703.932149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7151 0.6801 0.7838 2.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1484 -112.9147 -110.8716 0.6886 -3.5213 -1.4872

Report data Creative Commons License
This HTML file Creative Commons License