GENERAL INFO

Title: radicalP2_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7
Calculation type: Single point Structure
Method(s): UB97D

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -118.364183135 Eh

Energy Value Units
HF -118.3641831 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7229 0.1449 0.1991 0.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1737 -19.9218 -20.7303 0.3657 0.0335 0.3831

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