GENERAL INFO

Title: 000111275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -815.099199390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7598 -0.7685 -2.0973 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9498 -119.5192 -118.5192 3.6361 -0.4208 0.2823

JOB |

Energies

Energy Value Units
SCF Done: -815.099189212 Eh
Zero-point correction 0.432125 Eh
Thermal correction to Energy 0.455403 Eh
Thermal correction to Enthalpy 0.456347 Eh
Thermal correction to Gibbs Free Energy 0.376994 Eh
Sum of electronic and zero-point Energies -814.667064 Eh
Sum of electronic and thermal Energies -814.643787 Eh
Sum of electronic and thermal Enthalpies -814.642843 Eh
Sum of electronic and thermal Free Energies -814.722195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6421 1.6866 1.5202 2.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2604 -118.8153 -118.9643 -3.3835 1.8456 0.6336

Report data Creative Commons License
This HTML file Creative Commons License