GENERAL INFO

Title: 000010408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -781.650191510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7374 3.0559 -0.6590 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4934 -125.0783 -122.3804 -22.9726 4.4664 1.2098

JOB |

Energies

Energy Value Units
SCF Done: -781.650201286 Eh
Zero-point correction 0.499579 Eh
Thermal correction to Energy 0.524780 Eh
Thermal correction to Enthalpy 0.525724 Eh
Thermal correction to Gibbs Free Energy 0.440332 Eh
Sum of electronic and zero-point Energies -781.150623 Eh
Sum of electronic and thermal Energies -781.125421 Eh
Sum of electronic and thermal Enthalpies -781.124477 Eh
Sum of electronic and thermal Free Energies -781.209869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 -3.0784 0.5749 3.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2708 -125.4310 -122.3378 23.3967 -3.8866 1.2297

Report data Creative Commons License
This HTML file Creative Commons License