GENERAL INFO

Title: 000006265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -888.854407435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 0.5703 -1.3364 1.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6836 -119.3738 -131.4210 -1.3785 -0.1069 0.5820

JOB |

Energies

Energy Value Units
SCF Done: -888.854424807 Eh
Zero-point correction 0.397451 Eh
Thermal correction to Energy 0.420699 Eh
Thermal correction to Enthalpy 0.421643 Eh
Thermal correction to Gibbs Free Energy 0.342619 Eh
Sum of electronic and zero-point Energies -888.456974 Eh
Sum of electronic and thermal Energies -888.433726 Eh
Sum of electronic and thermal Enthalpies -888.432781 Eh
Sum of electronic and thermal Free Energies -888.511806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 0.4093 1.3939 1.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8915 -119.3110 -131.5723 2.0720 -0.1728 0.5819

Report data Creative Commons License
This HTML file Creative Commons License