GENERAL INFO

Title: /Reaction_mechanism Intermediate_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216300
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: -3136.54804938 Eh
Zero-point correction 0.742379 Eh
Thermal correction to Energy 0.785656 Eh
Thermal correction to Enthalpy 0.786600 Eh
Thermal correction to Gibbs Free Energy 0.656912 Eh
Sum of electronic and zero-point Energies -3135.805671 Eh
Sum of electronic and thermal Energies -3135.762394 Eh
Sum of electronic and thermal Enthalpies -3135.761449 Eh
Sum of electronic and thermal Free Energies -3135.891137 Eh

Spin

S^2

S**2 before annihilation = 1.5766

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4733 6.1488 0.4536 6.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9689 -243.4193 -256.0114 12.9145 -2.9823 1.4930

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