GENERAL INFO

Title: 4a_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478074
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C20H16F3NO2
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: -1276.68321868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1313 -3.0135 -3.1891 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6535 -160.1343 -193.6208 -1.1011 -31.4759 -14.2452

JOB |

Energies

Energy Value Units
SCF Done: -1276.68321868 Eh
Zero-point correction 0.318162 Eh
Thermal correction to Energy 0.341673 Eh
Thermal correction to Enthalpy 0.342617 Eh
Thermal correction to Gibbs Free Energy 0.261632 Eh
Sum of electronic and zero-point Energies -1276.365057 Eh
Sum of electronic and thermal Energies -1276.341546 Eh
Sum of electronic and thermal Enthalpies -1276.340602 Eh
Sum of electronic and thermal Free Energies -1276.421587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1313 -3.0135 -3.1891 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6535 -160.1343 -193.6208 -1.1011 -31.4759 -14.2452

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