GENERAL INFO

Title: 000249705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153133
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: -1102.43217658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1031 2.8420 0.7491 5.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9325 -139.8513 -143.0559 17.8974 20.3425 1.3324

JOB |

Energies

Energy Value Units
SCF Done: -1102.43218409 Eh
Zero-point correction 0.428833 Eh
Thermal correction to Energy 0.452074 Eh
Thermal correction to Enthalpy 0.453018 Eh
Thermal correction to Gibbs Free Energy 0.378315 Eh
Sum of electronic and zero-point Energies -1102.003351 Eh
Sum of electronic and thermal Energies -1101.980110 Eh
Sum of electronic and thermal Enthalpies -1101.979166 Eh
Sum of electronic and thermal Free Energies -1102.053869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0916 2.8549 0.7633 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9684 -139.7601 -143.4371 18.1719 20.7700 1.0572

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