GENERAL INFO

Title: 2a_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478067
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C9H5F2N
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: -600.444276647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2917 0.6290 -0.7325 5.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0632 -61.3242 -69.9506 12.1626 -1.5845 -1.6954

JOB |

Energies

Energy Value Units
SCF Done: -600.444276647 Eh
Zero-point correction 0.116666 Eh
Thermal correction to Energy 0.126640 Eh
Thermal correction to Enthalpy 0.127584 Eh
Thermal correction to Gibbs Free Energy 0.079804 Eh
Sum of electronic and zero-point Energies -600.327611 Eh
Sum of electronic and thermal Energies -600.317637 Eh
Sum of electronic and thermal Enthalpies -600.316692 Eh
Sum of electronic and thermal Free Energies -600.364472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2917 0.6290 -0.7325 5.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0632 -61.3242 -69.9506 12.1626 -1.5845 -1.6954

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