GENERAL INFO

Title: /Reaction_mechanism/Other Transition_state_TS8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216311
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: -3136.52244484 Eh
Zero-point correction 0.738301 Eh
Thermal correction to Energy 0.780621 Eh
Thermal correction to Enthalpy 0.781565 Eh
Thermal correction to Gibbs Free Energy 0.658195 Eh
Sum of electronic and zero-point Energies -3135.784144 Eh
Sum of electronic and thermal Energies -3135.741824 Eh
Sum of electronic and thermal Enthalpies -3135.740880 Eh
Sum of electronic and thermal Free Energies -3135.864250 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 1.6725 0.7017 1.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.3384 -246.1522 -260.6239 1.3153 0.7882 -7.7656

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