GENERAL INFO

Title: 000158266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -929.517497368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7966 -0.9677 -1.0198 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6379 -125.0719 -126.7173 -8.9326 4.7916 -2.2239

JOB |

Energies

Energy Value Units
SCF Done: -929.517440404 Eh
Zero-point correction 0.462986 Eh
Thermal correction to Energy 0.489886 Eh
Thermal correction to Enthalpy 0.490830 Eh
Thermal correction to Gibbs Free Energy 0.399603 Eh
Sum of electronic and zero-point Energies -929.054454 Eh
Sum of electronic and thermal Energies -929.027554 Eh
Sum of electronic and thermal Enthalpies -929.026610 Eh
Sum of electronic and thermal Free Energies -929.117838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 1.0604 1.0603 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9756 -123.6874 -126.9021 7.7600 -4.5435 -2.3846

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