GENERAL INFO

Title: /Reaction_mechanism Transition_state_TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216301
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C35H45BCoN4O2
Calculation type: Single point Minimum
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: -3136.53087938 Eh
Zero-point correction 0.737809 Eh
Thermal correction to Energy 0.780546 Eh
Thermal correction to Enthalpy 0.781490 Eh
Thermal correction to Gibbs Free Energy 0.654523 Eh
Sum of electronic and zero-point Energies -3135.793071 Eh
Sum of electronic and thermal Energies -3135.750334 Eh
Sum of electronic and thermal Enthalpies -3135.749389 Eh
Sum of electronic and thermal Free Energies -3135.876356 Eh

Spin

S^2

S**2 before annihilation = 1.3003

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 3.9264 1.6647 4.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.2171 -241.1927 -259.6616 -0.5550 -1.5355 0.6005

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