GENERAL INFO

Title: 000185713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -815.130386913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8537 -1.2582 1.0865 2.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5553 -104.5016 -122.0490 2.8270 4.7915 0.9252

JOB |

Energies

Energy Value Units
SCF Done: -815.130376150 Eh
Zero-point correction 0.431968 Eh
Thermal correction to Energy 0.456328 Eh
Thermal correction to Enthalpy 0.457272 Eh
Thermal correction to Gibbs Free Energy 0.372100 Eh
Sum of electronic and zero-point Energies -814.698408 Eh
Sum of electronic and thermal Energies -814.674048 Eh
Sum of electronic and thermal Enthalpies -814.673104 Eh
Sum of electronic and thermal Free Energies -814.758276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8887 1.1928 -1.1000 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8843 -104.5410 -122.0330 -3.5811 -4.8511 0.4832

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