Title: | /Dimer/Al_H_I/Poly/Product Product |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1010 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 55 H 56 Al 2 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: | -3006.20214293 | Eh |
X | Y | Z | Total |
---|---|---|---|
23.4102 | -10.4738 | -21.6740 | 33.5783 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-603.4224 | -455.1302 | -606.7607 | 59.2068 | 125.1752 | -61.6547 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3006.20214293 | Eh |
Zero-point correction | 0.997612 | Eh |
Thermal correction to Energy | 1.058034 | Eh |
Thermal correction to Enthalpy | 1.058978 | Eh |
Thermal correction to Gibbs Free Energy | 0.903161 | Eh |
Sum of electronic and zero-point Energies | -3005.204531 | Eh |
Sum of electronic and thermal Energies | -3005.144109 | Eh |
Sum of electronic and thermal Enthalpies | -3005.143165 | Eh |
Sum of electronic and thermal Free Energies | -3005.298981 | Eh |
X | Y | Z | Total |
---|---|---|---|
23.4345 | -10.4303 | -21.6766 | 33.5833 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-603.4799 | -455.1562 | -607.0504 | 59.0138 | 125.0604 | -61.4864 |