GENERAL INFO

Title: TS7-14trans-TZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327964
Program: Gaussian 16 ES64L-G16RevB.01
Author: Fjermestad, Torstein
Formula: C44H64Cl3HfN2O6
Calculation type: Single point Structure
Method(s): RPBE1PBE - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

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

JOB |

Energies

Energy Value Units
SCF Done: -3703.70217148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9983 -13.2276 -10.3164 23.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.5439 -483.9487 -390.4749 36.4106 1.5760 -24.8019

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