Title: | KIE_RC_S2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3684 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Besalú-Sala, Pau |
Formula: | C50H87F6MnN4O5Si2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 2 5 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4883.52438574 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4883.5243857 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.3609 | 3.1259 | 23.9837 | 25.0090 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-351.6106 | -384.4374 | -360.8555 | 28.3388 | 15.9969 | -12.7143 |