Title: | TS2_Cl_homo_B3LYP_BS2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/532 |
Program: | Gaussian 09 EM64L-G09RevC.01 |
Author: | Stanczak, Agnieszka |
Formula: | C 45 H 36 Cl 2 Cu 1 N 4 O 4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3372.91977753 | Eh |
Zero-point correction | 0.716583 | Eh |
Thermal correction to Energy | 0.764593 | Eh |
Thermal correction to Enthalpy | 0.765537 | Eh |
Thermal correction to Gibbs Free Energy | 0.634162 | Eh |
Sum of electronic and zero-point Energies | -3372.203195 | Eh |
Sum of electronic and thermal Energies | -3372.155184 | Eh |
Sum of electronic and thermal Enthalpies | -3372.154240 | Eh |
Sum of electronic and thermal Free Energies | -3372.285615 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.5129 | 8.9652 | -9.2837 | 13.6721 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-394.3166 | 165.6845 | 736.6177 | 66.3185 | -201.0307 | -763.8458 |