GENERAL INFO

Title: /29•+/conformational_exploration 1a_radical_cation_conformation_scan_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486100
Program: Gaussian 16 EM64L-G16RevB.01
Author: Dell'Amico, Luca: Krishnan, Chandu: Serapian, Stefano A.: Cormier, Gabriel: Bortolus, Marco
Formula: C25H20NP
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1359.44845664 Eh

Spin

S^2

S**2 before annihilation = 0.8052

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 0.3905 0.4774 1.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2526 -108.2653 -146.9161 -3.9938 -0.8236 -5.1433

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