Title: | /Dimer/Al_Cl_I/Poly/IC_p IC_p |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1076 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 55 H 44 Al 2 Cl 12 I 1 N 2 O 10 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3178.72790572 | Eh |
X | Y | Z | Total |
---|---|---|---|
15.9460 | -7.5027 | -14.2591 | 22.6691 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-739.7754 | -640.5157 | -687.0729 | 48.2838 | 77.4211 | -35.8337 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3178.72790573 | Eh |
Zero-point correction | 0.882772 | Eh |
Thermal correction to Energy | 0.959987 | Eh |
Thermal correction to Enthalpy | 0.960931 | Eh |
Thermal correction to Gibbs Free Energy | 0.766979 | Eh |
Sum of electronic and zero-point Energies | -3177.845133 | Eh |
Sum of electronic and thermal Energies | -3177.767919 | Eh |
Sum of electronic and thermal Enthalpies | -3177.766975 | Eh |
Sum of electronic and thermal Free Energies | -3177.960927 | Eh |
X | Y | Z | Total |
---|---|---|---|
16.8086 | -9.0692 | -14.5257 | 23.9953 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-753.9536 | -645.4065 | -701.1226 | 56.1060 | 86.0514 | -48.5310 |