GENERAL INFO

Title: /Reaction_mechanism Intermediate_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216304
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: -3136.52827057 Eh
Zero-point correction 0.738504 Eh
Thermal correction to Energy 0.781065 Eh
Thermal correction to Enthalpy 0.782010 Eh
Thermal correction to Gibbs Free Energy 0.656560 Eh
Sum of electronic and zero-point Energies -3135.789766 Eh
Sum of electronic and thermal Energies -3135.747205 Eh
Sum of electronic and thermal Enthalpies -3135.746261 Eh
Sum of electronic and thermal Free Energies -3135.871710 Eh

Spin

S^2

S**2 before annihilation = 0.7778

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 0.2569 -0.2465 1.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.1790 -249.3672 -261.5917 -9.4059 3.8624 -9.2534

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