GENERAL INFO

Title: 000107389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85063
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: -886.681780740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5137 -2.4241 1.5525 7.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7273 -99.0285 -123.8659 -17.5935 5.2548 -2.8544

JOB |

Energies

Energy Value Units
SCF Done: -886.681799489 Eh
Zero-point correction 0.369651 Eh
Thermal correction to Energy 0.391854 Eh
Thermal correction to Enthalpy 0.392798 Eh
Thermal correction to Gibbs Free Energy 0.316913 Eh
Sum of electronic and zero-point Energies -886.312148 Eh
Sum of electronic and thermal Energies -886.289946 Eh
Sum of electronic and thermal Enthalpies -886.289002 Eh
Sum of electronic and thermal Free Energies -886.364886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4995 -2.6201 -1.2657 7.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3854 -97.9606 -124.1358 17.3377 2.6097 -1.0034

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