GENERAL INFO

Title: /TS2/IRC int1NH-pherot-pt13-tsfromORCA_wB97XD_def2svp_SMD-DCM_ircfwd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486123
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C37H31NO2P2
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: -2314.49293454 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4878 -3.4020 -2.4222 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9060 -216.2217 -196.2685 4.1105 4.2041 -3.4668

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