GENERAL INFO

Title: 000192743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1194.98511640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 -1.6112 0.2302 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9630 -159.3636 -170.0213 1.9754 20.1011 0.8157

JOB |

Energies

Energy Value Units
SCF Done: -1194.98505523 Eh
Zero-point correction 0.501719 Eh
Thermal correction to Energy 0.529192 Eh
Thermal correction to Enthalpy 0.530137 Eh
Thermal correction to Gibbs Free Energy 0.441496 Eh
Sum of electronic and zero-point Energies -1194.483336 Eh
Sum of electronic and thermal Energies -1194.455863 Eh
Sum of electronic and thermal Enthalpies -1194.454919 Eh
Sum of electronic and thermal Free Energies -1194.543559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2858 1.6237 0.0871 1.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9771 -159.1947 -169.7951 0.2133 -20.1907 -1.8002

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