GENERAL INFO

Title: /CHCl3/ActiveCatalyst/H2 H2_sp_CHCl3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451826
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: H2
Calculation type: Single point Structure
Method(s): RM06L

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1.17332273544 Eh

Energy Value Units
HF -1.1733227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4120 -2.0220 -2.0220 -0.0000 0.0000 0.0000

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