GENERAL INFO

Title: /Hydrogen_substituent_(R=H) TS0-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C 24 H 14 B 1 Br 9 Cu 1 N 7 O 2 S 1
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2194.42329742 Eh

Spin

S^2

S**2 before annihilation = 2.0187

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7586 -3.5548 -4.5403 6.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.5410 -349.1552 -366.4853 -3.0084 -2.0111 -0.4753

JOB |

Energies

Energy Value Units
SCF Done: -2194.42329742 Eh
Zero-point correction 0.351575 Eh
Thermal correction to Energy 0.398681 Eh
Thermal correction to Enthalpy 0.399625 Eh
Thermal correction to Gibbs Free Energy 0.259193 Eh
Sum of electronic and zero-point Energies -2194.071723 Eh
Sum of electronic and thermal Energies -2194.024617 Eh
Sum of electronic and thermal Enthalpies -2194.023673 Eh
Sum of electronic and thermal Free Energies -2194.164104 Eh

Spin

S^2

S**2 before annihilation = 2.0187

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7452 -3.5367 -4.5684 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.5351 -349.2408 -366.6585 -2.8039 -2.2128 -0.6046

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