GENERAL INFO

Title: 000062127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.954226732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6717 -0.4186 1.2000 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1856 -114.2226 -118.0839 -1.0348 6.8869 3.4438

JOB |

Energies

Energy Value Units
SCF Done: -813.954290415 Eh
Zero-point correction 0.415403 Eh
Thermal correction to Energy 0.434942 Eh
Thermal correction to Enthalpy 0.435886 Eh
Thermal correction to Gibbs Free Energy 0.369882 Eh
Sum of electronic and zero-point Energies -813.538887 Eh
Sum of electronic and thermal Energies -813.519349 Eh
Sum of electronic and thermal Enthalpies -813.518405 Eh
Sum of electronic and thermal Free Energies -813.584409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6014 0.5350 -1.2481 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6777 -114.1845 -118.6115 1.2034 -6.5647 3.9920

Report data Creative Commons License
This HTML file Creative Commons License