GENERAL INFO

Title: 000240121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O2
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: -813.976939432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1411 -0.3646 1.7686 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0855 -115.0806 -121.5137 -0.6250 -6.7043 0.5188

JOB |

Energies

Energy Value Units
SCF Done: -813.976992409 Eh
Zero-point correction 0.415588 Eh
Thermal correction to Energy 0.434289 Eh
Thermal correction to Enthalpy 0.435233 Eh
Thermal correction to Gibbs Free Energy 0.371484 Eh
Sum of electronic and zero-point Energies -813.561404 Eh
Sum of electronic and thermal Energies -813.542704 Eh
Sum of electronic and thermal Enthalpies -813.541760 Eh
Sum of electronic and thermal Free Energies -813.605508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1077 -0.3133 -1.7994 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7292 -115.0787 -121.7634 0.7931 -6.5178 -0.2553

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