Title: | 1c-OHadduct |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1808 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Funes-Ardoiz, Ignacio |
Formula: | C 12 H 12 Cu 1 N 4 O 6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1331.38646854 | Eh |
X | Y | Z | Total |
---|---|---|---|
-19.0083 | -2.1875 | 25.3323 | 31.7463 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-235.2757 | -201.2911 | -208.6849 | -21.7477 | 56.5588 | -59.0901 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1331.38646854 | Eh |
Zero-point correction | 0.240749 | Eh |
Thermal correction to Energy | 0.264935 | Eh |
Thermal correction to Enthalpy | 0.265879 | Eh |
Thermal correction to Gibbs Free Energy | 0.185527 | Eh |
Sum of electronic and zero-point Energies | -1331.145720 | Eh |
Sum of electronic and thermal Energies | -1331.121534 | Eh |
Sum of electronic and thermal Enthalpies | -1331.120590 | Eh |
Sum of electronic and thermal Free Energies | -1331.200942 | Eh |
X | Y | Z | Total |
---|---|---|---|
-17.9531 | 0.7933 | 24.9402 | 30.7402 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-227.6799 | -202.5702 | -209.8719 | -9.2621 | 54.3620 | -68.4268 |