GENERAL INFO

Title: 000158410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.940309806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 -1.1044 1.5947 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2168 -114.9564 -121.3724 0.2135 6.0728 3.5253

JOB |

Energies

Energy Value Units
SCF Done: -813.940225397 Eh
Zero-point correction 0.409337 Eh
Thermal correction to Energy 0.432350 Eh
Thermal correction to Enthalpy 0.433294 Eh
Thermal correction to Gibbs Free Energy 0.353787 Eh
Sum of electronic and zero-point Energies -813.530889 Eh
Sum of electronic and thermal Energies -813.507875 Eh
Sum of electronic and thermal Enthalpies -813.506931 Eh
Sum of electronic and thermal Free Energies -813.586438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3543 1.0224 1.6112 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5194 -115.3223 -121.7023 -0.5264 -5.8555 -3.1175

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