GENERAL INFO

Title: 43-TpMs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116459
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C36H40BN6
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1749.65842805 Eh
Zero-point correction 0.689566 Eh
Thermal correction to Energy 0.731267 Eh
Thermal correction to Enthalpy 0.732211 Eh
Thermal correction to Gibbs Free Energy 0.609178 Eh
Sum of electronic and zero-point Energies -1748.968862 Eh
Sum of electronic and thermal Energies -1748.927161 Eh
Sum of electronic and thermal Enthalpies -1748.926217 Eh
Sum of electronic and thermal Free Energies -1749.049250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1201 0.0182 5.5152 5.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1019 -261.2028 -249.2763 0.4993 0.1878 0.4687

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