GENERAL INFO

Title: /MECP MECP_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494948
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C30H33BO2
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1337.04078798 Eh
Zero-point correction 0.558287 Eh
Thermal correction to Energy 0.587080 Eh
Thermal correction to Enthalpy 0.588024 Eh
Thermal correction to Gibbs Free Energy 0.497510 Eh
Sum of electronic and zero-point Energies -1336.482501 Eh
Sum of electronic and thermal Energies -1336.453708 Eh
Sum of electronic and thermal Enthalpies -1336.452764 Eh
Sum of electronic and thermal Free Energies -1336.543278 Eh

Spin

S^2

S**2 before annihilation = 2.0986

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0193 -0.2848 0.0154 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7687 -196.1244 -190.2433 0.9308 1.9636 -13.2002

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