Title: | TS2t-3t |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9961 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 20 H 21 Cu 2 N 1 O 8 |
Calculation type: | Single point Structure |
Method(s): | UB97D - Grimme-D2 |
Charge / Multiplicity: | 0 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | DiPhenylEther |
Eps= 3.730000 | |
Eps(inf)= 2.492294 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1824.36177801 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1824.361778 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.0134 | 0.8955 | 0.0983 | 1.3560 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-185.0944 | -175.5465 | -179.6133 | -4.8268 | 4.2625 | -6.6386 |