GENERAL INFO

Title: 000166895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -811.543639015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7807 -2.0274 -0.9977 2.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4333 -107.4211 -116.8828 -5.8091 -7.3408 -1.3243

JOB |

Energies

Energy Value Units
SCF Done: -811.543703883 Eh
Zero-point correction 0.369830 Eh
Thermal correction to Energy 0.388668 Eh
Thermal correction to Enthalpy 0.389613 Eh
Thermal correction to Gibbs Free Energy 0.324465 Eh
Sum of electronic and zero-point Energies -811.173873 Eh
Sum of electronic and thermal Energies -811.155035 Eh
Sum of electronic and thermal Enthalpies -811.154091 Eh
Sum of electronic and thermal Free Energies -811.219239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 2.0984 0.8728 2.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2807 -107.6000 -117.1238 6.4038 7.0559 -2.4195

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