GENERAL INFO

Title: /Reaction_mechanism Intermediate_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216306
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: -3136.55996072 Eh
Zero-point correction 0.740789 Eh
Thermal correction to Energy 0.783672 Eh
Thermal correction to Enthalpy 0.784616 Eh
Thermal correction to Gibbs Free Energy 0.659183 Eh
Sum of electronic and zero-point Energies -3135.819172 Eh
Sum of electronic and thermal Energies -3135.776288 Eh
Sum of electronic and thermal Enthalpies -3135.775344 Eh
Sum of electronic and thermal Free Energies -3135.900778 Eh

Spin

S^2

S**2 before annihilation = 0.9158

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 -1.2499 -0.2531 1.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5048 -253.5248 -265.3835 -9.6088 2.1701 -6.3966

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