Title: | /CH2OH_rotation_isomers/opt/Single_Points Edoubleprime_syn_SP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35423 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Limburg, Bart |
Formula: | C61H57ClCoNO3P2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 1 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3928.46235082 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3928.4623508 | Eh |
X | Y | Z | Total |
---|---|---|---|
-12.2526 | 34.1925 | -23.8549 | 43.4547 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-480.5459 | -379.0865 | -350.5831 | 155.3802 | -100.7397 | 24.7133 |