GENERAL INFO

Title: 000014431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1119.82794986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 2.2646 0.5097 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8433 -150.6109 -159.6491 -9.7465 2.4770 3.6909

JOB |

Energies

Energy Value Units
SCF Done: -1119.82784391 Eh
Zero-point correction 0.502341 Eh
Thermal correction to Energy 0.525902 Eh
Thermal correction to Enthalpy 0.526846 Eh
Thermal correction to Gibbs Free Energy 0.449318 Eh
Sum of electronic and zero-point Energies -1119.325503 Eh
Sum of electronic and thermal Energies -1119.301942 Eh
Sum of electronic and thermal Enthalpies -1119.300998 Eh
Sum of electronic and thermal Free Energies -1119.378526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0515 -2.1536 0.8862 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6681 -152.1394 -158.1838 -9.9458 -0.6760 -5.3219

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