Title: | I2-radical |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66015 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Díaz-Ruiz, Marina |
Formula: | I2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | -1 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -591.798661359 | Eh |
Energy | Value | Units |
---|---|---|
HF | -591.7986614 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.0431 | -60.0431 | -70.8733 | 0.0000 | 0.0000 | 0.0000 |