GENERAL INFO

Title: /Reaction_mechanism/Other Transition_state_TS4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216312
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: -3136.52415758 Eh
Zero-point correction 0.737776 Eh
Thermal correction to Energy 0.779751 Eh
Thermal correction to Enthalpy 0.780695 Eh
Thermal correction to Gibbs Free Energy 0.657978 Eh
Sum of electronic and zero-point Energies -3135.786381 Eh
Sum of electronic and thermal Energies -3135.744407 Eh
Sum of electronic and thermal Enthalpies -3135.743462 Eh
Sum of electronic and thermal Free Energies -3135.866179 Eh

Spin

S^2

S**2 before annihilation = 0.7810

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5494 -2.5542 -0.2294 2.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9809 -258.5480 -262.0472 -8.5229 4.6639 -8.5746

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