GENERAL INFO

Title: /Reaction_mechanism Transition_state_TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216305
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C35H45BCoN4O2
Calculation type: Single point Structure
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3136.52580957 Eh
Zero-point correction 0.737412 Eh
Thermal correction to Energy 0.779479 Eh
Thermal correction to Enthalpy 0.780423 Eh
Thermal correction to Gibbs Free Energy 0.656341 Eh
Sum of electronic and zero-point Energies -3135.788397 Eh
Sum of electronic and thermal Energies -3135.746330 Eh
Sum of electronic and thermal Enthalpies -3135.745386 Eh
Sum of electronic and thermal Free Energies -3135.869468 Eh

Spin

S^2

S**2 before annihilation = 0.7841

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5509 -2.4801 -0.2126 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.6400 -258.4208 -262.4927 -6.3055 3.1820 -7.4152

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