GENERAL INFO

Title: 000093077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -853.181190893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 1.2821 -0.7256 1.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9406 -132.4798 -119.8369 -14.2345 5.3950 2.7911

JOB |

Energies

Energy Value Units
SCF Done: -853.181187320 Eh
Zero-point correction 0.436812 Eh
Thermal correction to Energy 0.461922 Eh
Thermal correction to Enthalpy 0.462866 Eh
Thermal correction to Gibbs Free Energy 0.375158 Eh
Sum of electronic and zero-point Energies -852.744375 Eh
Sum of electronic and thermal Energies -852.719265 Eh
Sum of electronic and thermal Enthalpies -852.718321 Eh
Sum of electronic and thermal Free Energies -852.806030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2122 -1.2932 -0.7047 1.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0105 -132.5096 -119.7889 -14.3412 -5.1325 -2.6249

Report data Creative Commons License
This HTML file Creative Commons License