GENERAL INFO

Title: 3a_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478071
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: -1276.67126614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9121 -5.0813 -0.9552 7.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9346 -165.5098 -148.7653 3.8641 7.7554 -15.6485

JOB |

Energies

Energy Value Units
SCF Done: -1276.67126614 Eh
Zero-point correction 0.317932 Eh
Thermal correction to Energy 0.341457 Eh
Thermal correction to Enthalpy 0.342401 Eh
Thermal correction to Gibbs Free Energy 0.261778 Eh
Sum of electronic and zero-point Energies -1276.353335 Eh
Sum of electronic and thermal Energies -1276.329809 Eh
Sum of electronic and thermal Enthalpies -1276.328865 Eh
Sum of electronic and thermal Free Energies -1276.409488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9121 -5.0813 -0.9552 7.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9346 -165.5098 -148.7653 3.8641 7.7554 -15.6485

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