Title: | c59npc-acceptor-n+1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4068 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Besalú-Sala, Pau |
Formula: | C59HN |
Calculation type: | Single point Structure |
Method(s): | UCAM-B3LYP |
Charge / Multiplicity: | -1 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2300.62637196 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2300.626372 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7612 | 0.0718 | -0.0031 | 1.7627 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-354.8240 | -370.1745 | -372.0014 | -0.1947 | -0.0266 | -0.0120 |