GENERAL INFO

Title: 8-F_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478088
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1021.60415913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4814 1.9634 -9.3760 11.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3038 -132.1639 -120.5171 8.6949 -49.7984 24.7738

JOB |

Energies

Energy Value Units
SCF Done: -1021.60415913 Eh
Zero-point correction 0.386414 Eh
Thermal correction to Energy 0.407011 Eh
Thermal correction to Enthalpy 0.407955 Eh
Thermal correction to Gibbs Free Energy 0.336092 Eh
Sum of electronic and zero-point Energies -1021.217745 Eh
Sum of electronic and thermal Energies -1021.197148 Eh
Sum of electronic and thermal Enthalpies -1021.196204 Eh
Sum of electronic and thermal Free Energies -1021.268067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4814 1.9634 -9.3760 11.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3038 -132.1639 -120.5171 8.6949 -49.7984 24.7738

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