GENERAL INFO

Title: /Benchmarking_for_Open_System 4a_open_b3lyp_II
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C35H39MnN4O3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2953.78724782 Eh

Energy Value Units
HF -2953.7872478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 12.7184 -2.8928 13.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0772 -238.3984 -264.0845 -0.1459 0.8557 -3.6189

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