GENERAL INFO

Title: 000229734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29FO3
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: -1103.63637103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0361 1.5593 1.1727 4.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9176 -143.2712 -145.2683 1.4174 18.9734 6.2259

JOB |

Energies

Energy Value Units
SCF Done: -1103.63633443 Eh
Zero-point correction 0.452667 Eh
Thermal correction to Energy 0.475541 Eh
Thermal correction to Enthalpy 0.476485 Eh
Thermal correction to Gibbs Free Energy 0.403798 Eh
Sum of electronic and zero-point Energies -1103.183667 Eh
Sum of electronic and thermal Energies -1103.160793 Eh
Sum of electronic and thermal Enthalpies -1103.159849 Eh
Sum of electronic and thermal Free Energies -1103.232537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0202 1.5952 1.1783 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9998 -143.0917 -145.8030 2.0199 19.3151 6.0764

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