GENERAL INFO

Title: 000163147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 3
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: -886.657535602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 5.0451 -2.0720 5.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2714 -128.9409 -120.5022 13.9550 -2.4609 2.4378

JOB |

Energies

Energy Value Units
SCF Done: -886.657472119 Eh
Zero-point correction 0.368415 Eh
Thermal correction to Energy 0.390821 Eh
Thermal correction to Enthalpy 0.391766 Eh
Thermal correction to Gibbs Free Energy 0.313542 Eh
Sum of electronic and zero-point Energies -886.289057 Eh
Sum of electronic and thermal Energies -886.266651 Eh
Sum of electronic and thermal Enthalpies -886.265707 Eh
Sum of electronic and thermal Free Energies -886.343930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7268 -5.5296 -0.2219 5.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5734 -131.3051 -119.4438 13.5949 -2.4844 -0.1414

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