GENERAL INFO

Title: /32/conformational_exploration 2a_wB97XD_def2svp_SMD-DCM_scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486103
Program: Gaussian 16 ES64L-G16RevC.02
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C10H9NO
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -515.843693129 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0277 -2.3446 -0.1851 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8967 -78.7847 -74.9195 18.8892 -1.4257 -4.1520

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