GENERAL INFO

Title: 000103029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -779.199793490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3453 -1.2433 -1.1336 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8210 -114.4735 -119.7227 -7.5655 -5.9155 0.9369

JOB |

Energies

Energy Value Units
SCF Done: -779.199556210 Eh
Zero-point correction 0.452703 Eh
Thermal correction to Energy 0.476967 Eh
Thermal correction to Enthalpy 0.477912 Eh
Thermal correction to Gibbs Free Energy 0.396603 Eh
Sum of electronic and zero-point Energies -778.746854 Eh
Sum of electronic and thermal Energies -778.722589 Eh
Sum of electronic and thermal Enthalpies -778.721645 Eh
Sum of electronic and thermal Free Energies -778.802953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2639 1.5732 0.9457 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7612 -116.0477 -119.4933 10.2341 4.9378 0.5049

Report data Creative Commons License
This HTML file Creative Commons License