GENERAL INFO

Title: ts_1_common_up_spe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312115
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas Ruf, Albert
Formula: C58H49NO2P2RhS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent o-DiChloroBenzene
Eps= 9.994900
Eps(inf)= 2.407152

JOB |

Energies

Energy Value Units
SCF Done: -3637.00205459 Eh

Energy Value Units
HF -3637.0020546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 4.7449 -2.9347 5.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.2818 -364.9851 -353.8026 31.8428 -2.5540 6.4110

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