GENERAL INFO

Title: 000249879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21F3N2O3
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: -1407.80333001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8412 2.5765 -3.9407 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1041 -174.8683 -169.9033 0.9084 -12.5274 4.2613

JOB |

Energies

Energy Value Units
SCF Done: -1407.80322873 Eh
Zero-point correction 0.378199 Eh
Thermal correction to Energy 0.404311 Eh
Thermal correction to Enthalpy 0.405255 Eh
Thermal correction to Gibbs Free Energy 0.316344 Eh
Sum of electronic and zero-point Energies -1407.425030 Eh
Sum of electronic and thermal Energies -1407.398918 Eh
Sum of electronic and thermal Enthalpies -1407.397974 Eh
Sum of electronic and thermal Free Energies -1407.486884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4959 2.6131 -2.5523 5.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9758 -168.3454 -163.4560 13.0656 -10.7921 -5.3877

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