GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446364
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C35H48CuF2N3O
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3443.09545199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4363 10.8239 7.7447 16.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6082 -316.4041 -204.4921 8.0948 62.7244 -1.8459

JOB |

Energies

Energy Value Units
SCF Done: -3443.09545199 Eh
Zero-point correction 0.763792 Eh
Thermal correction to Energy 0.810195 Eh
Thermal correction to Enthalpy 0.811139 Eh
Thermal correction to Gibbs Free Energy 0.681496 Eh
Sum of electronic and zero-point Energies -3442.331660 Eh
Sum of electronic and thermal Energies -3442.285257 Eh
Sum of electronic and thermal Enthalpies -3442.284313 Eh
Sum of electronic and thermal Free Energies -3442.413955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4363 10.8239 7.7447 16.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6081 -316.4043 -204.4919 8.0949 62.7243 -1.8457

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