GENERAL INFO

Title: 000172097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 4
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: -1002.28438131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3818 -2.4054 -1.5285 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8630 -126.2183 -136.9696 12.6062 15.1815 -5.0629

JOB |

Energies

Energy Value Units
SCF Done: -1002.28434006 Eh
Zero-point correction 0.425289 Eh
Thermal correction to Energy 0.450535 Eh
Thermal correction to Enthalpy 0.451479 Eh
Thermal correction to Gibbs Free Energy 0.363210 Eh
Sum of electronic and zero-point Energies -1001.859051 Eh
Sum of electronic and thermal Energies -1001.833805 Eh
Sum of electronic and thermal Enthalpies -1001.832861 Eh
Sum of electronic and thermal Free Energies -1001.921130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3854 2.8253 0.3726 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0208 -132.0720 -130.8563 -17.8773 -8.7217 -6.9540

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