GENERAL INFO

Title: /complex_M11_MWB60-6-31+Gd_SMD-DMSO input_1_rotnhnh_scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471853
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C4H12Cl2N2O4Pt
Calculation type: Geometry optimization Minimum
Method(s): UM11

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.185371

JOB |

Energies

Energy Value Units
SCF Done: -1609.51500765 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 -8.4991 9.1116 12.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9052 -298.3195 -26.5774 5.9456 -27.5835 56.8886

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