GENERAL INFO

Title: /Nu_attack_scans I11r-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C37H35CuN2O5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2511.00288693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1793 10.6857 -4.9894 18.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.9202 -60.1459 -267.8612 -53.1123 -106.9519 -20.5881

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