GENERAL INFO

Title: 000243753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27FO3
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: -1102.40673450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4023 0.2107 -2.6701 6.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9427 -134.6903 -143.2290 -0.5791 -14.5149 4.8094

JOB |

Energies

Energy Value Units
SCF Done: -1102.40677012 Eh
Zero-point correction 0.429409 Eh
Thermal correction to Energy 0.452396 Eh
Thermal correction to Enthalpy 0.453340 Eh
Thermal correction to Gibbs Free Energy 0.380095 Eh
Sum of electronic and zero-point Energies -1101.977361 Eh
Sum of electronic and thermal Energies -1101.954375 Eh
Sum of electronic and thermal Enthalpies -1101.953430 Eh
Sum of electronic and thermal Free Energies -1102.026675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3981 -0.1950 2.6807 6.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4342 -134.3929 -143.6963 0.3220 14.9774 4.7400

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