GENERAL INFO

Title: /TS3/IRC ts3_wB97XD_def2svp_SMD-DCM_irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486127
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C22H19NO2P
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

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: -1395.05866534 Eh

Spin

S^2

S**2 before annihilation = 0.7663

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6385 -2.7016 -2.4649 3.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4462 -146.3544 -165.8847 -9.0885 -2.4046 17.4215

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