GENERAL INFO

Title: TOL_TS5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN7O
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2312.25881089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9207 2.8475 -1.2009 7.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6536 -295.7166 -322.0714 -10.8631 -25.4103 10.2788

JOB |

Energies

Energy Value Units
SCF Done: -2312.25881089 Eh
Zero-point correction 0.853779 Eh
Thermal correction to Energy 0.906635 Eh
Thermal correction to Enthalpy 0.907580 Eh
Thermal correction to Gibbs Free Energy 0.764659 Eh
Sum of electronic and zero-point Energies -2311.405032 Eh
Sum of electronic and thermal Energies -2311.352176 Eh
Sum of electronic and thermal Enthalpies -2311.351231 Eh
Sum of electronic and thermal Free Energies -2311.494152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9207 2.8475 -1.2009 7.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.6536 -295.7166 -322.0714 -10.8631 -25.4103 10.2788

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