GENERAL INFO

Title: 000236303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O2
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: -816.309649906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1870 0.6526 1.4784 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9067 -124.4693 -117.8817 4.1175 6.9360 -1.6885

JOB |

Energies

Energy Value Units
SCF Done: -816.309622504 Eh
Zero-point correction 0.456508 Eh
Thermal correction to Energy 0.479911 Eh
Thermal correction to Enthalpy 0.480855 Eh
Thermal correction to Gibbs Free Energy 0.400011 Eh
Sum of electronic and zero-point Energies -815.853115 Eh
Sum of electronic and thermal Energies -815.829712 Eh
Sum of electronic and thermal Enthalpies -815.828767 Eh
Sum of electronic and thermal Free Energies -815.909611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1915 0.9026 -1.3331 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0840 -125.0044 -117.3817 -5.1605 6.0110 0.3728

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