GENERAL INFO

Title: /TS3/TS3_search_fromInt-3_ts Scan_from_Int-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486133
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C22H19NO2P
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -1395.03930297 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7809 -1.0972 -6.0347 7.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9105 -149.1437 -188.0882 -1.2565 10.3425 8.0016

Report data Creative Commons License
This HTML file Creative Commons License