GENERAL INFO

Title: TS_c2p_c3_D_sec
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 32 H 42 B 1 Cu 1 F 1 N 7 O 2 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2497.62389047 Eh
Zero-point correction 0.704617 Eh
Thermal correction to Energy 0.750212 Eh
Thermal correction to Enthalpy 0.751156 Eh
Thermal correction to Gibbs Free Energy 0.625707 Eh
Sum of electronic and zero-point Energies -2496.919273 Eh
Sum of electronic and thermal Energies -2496.873678 Eh
Sum of electronic and thermal Enthalpies -2496.872734 Eh
Sum of electronic and thermal Free Energies -2496.998183 Eh

Spin

S^2

S**2 before annihilation = 2.0135

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2928 -4.9849 -1.1963 5.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9224 -269.6896 -260.3131 26.1877 -9.9197 -16.2924

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