GENERAL INFO

Title: /24-38H+_complex/optimisation-frequencies diP-wat-prod_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486099
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C24H22O3P2
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1834.65058666 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3032 8.4102 12.9955 15.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1022 -116.4700 -81.6457 11.9061 6.0273 42.2310

Report data Creative Commons License
This HTML file Creative Commons License