GENERAL INFO

Title: 000190426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 O 1
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: -743.589800037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8106 0.0578 -0.1861 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3058 -117.7801 -118.4713 5.8589 -1.1619 0.3050

JOB |

Energies

Energy Value Units
SCF Done: -743.589818872 Eh
Zero-point correction 0.495886 Eh
Thermal correction to Energy 0.520586 Eh
Thermal correction to Enthalpy 0.521530 Eh
Thermal correction to Gibbs Free Energy 0.438598 Eh
Sum of electronic and zero-point Energies -743.093933 Eh
Sum of electronic and thermal Energies -743.069233 Eh
Sum of electronic and thermal Enthalpies -743.068289 Eh
Sum of electronic and thermal Free Energies -743.151221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8103 0.0725 0.1843 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2413 -117.8703 -118.4736 -5.6351 -1.2183 -0.2988

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