GENERAL INFO

Title: 000192796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -816.375789213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 1.2845 0.7349 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0492 -125.0494 -119.6193 -10.4240 -5.0324 -3.2595

JOB |

Energies

Energy Value Units
SCF Done: -816.375796454 Eh
Zero-point correction 0.459248 Eh
Thermal correction to Energy 0.482019 Eh
Thermal correction to Enthalpy 0.482963 Eh
Thermal correction to Gibbs Free Energy 0.402220 Eh
Sum of electronic and zero-point Energies -815.916549 Eh
Sum of electronic and thermal Energies -815.893777 Eh
Sum of electronic and thermal Enthalpies -815.892833 Eh
Sum of electronic and thermal Free Energies -815.973577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6132 1.2719 -0.7559 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0563 -125.0118 -119.6723 10.3539 -5.1867 3.3174

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