GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446199
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H51CuN2O2
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3227.51086092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2555 9.7284 4.6521 12.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8216 -275.0813 -200.7869 -1.2312 41.4671 25.6372

JOB |

Energies

Energy Value Units
SCF Done: -3227.51086092 Eh
Zero-point correction 0.782539 Eh
Thermal correction to Energy 0.827184 Eh
Thermal correction to Enthalpy 0.828128 Eh
Thermal correction to Gibbs Free Energy 0.703290 Eh
Sum of electronic and zero-point Energies -3226.728322 Eh
Sum of electronic and thermal Energies -3226.683677 Eh
Sum of electronic and thermal Enthalpies -3226.682733 Eh
Sum of electronic and thermal Free Energies -3226.807571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2555 9.7284 4.6521 12.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8217 -275.0812 -200.7870 -1.2311 41.4671 25.6371

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