Title: | /Methyl_substituent_(R=Me) TS0-Me |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5236 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Mudarra, Ángel Luís |
Formula: | C 25 H 16 B 1 Br 9 Cu 1 N 7 O 2 S 1 |
Calculation type: | Geometry optimization TS |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2233.75023057 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.9870 | -0.6119 | 3.9052 | 5.6144 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-286.4337 | -354.2813 | -372.9186 | 1.4829 | -4.4027 | -1.9183 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2233.75023057 | Eh |
Zero-point correction | 0.380350 | Eh |
Thermal correction to Energy | 0.429104 | Eh |
Thermal correction to Enthalpy | 0.430048 | Eh |
Thermal correction to Gibbs Free Energy | 0.286207 | Eh |
Sum of electronic and zero-point Energies | -2233.369880 | Eh |
Sum of electronic and thermal Energies | -2233.321127 | Eh |
Sum of electronic and thermal Enthalpies | -2233.320182 | Eh |
Sum of electronic and thermal Free Energies | -2233.464023 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.6727 | -0.7786 | 4.0270 | 5.5056 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-287.8407 | -353.5344 | -372.7858 | 0.6493 | -4.6587 | -2.4078 |