Title: | 000105895 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86591 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 17 H 28 N 4 O 4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1183.00137118 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3578 | -3.4545 | -0.2933 | 3.4853 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.5718 | -150.8172 | -154.8547 | -4.5195 | -3.3099 | 11.4286 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1183.00139154 | Eh |
Zero-point correction | 0.441091 | Eh |
Thermal correction to Energy | 0.468496 | Eh |
Thermal correction to Enthalpy | 0.469440 | Eh |
Thermal correction to Gibbs Free Energy | 0.379720 | Eh |
Sum of electronic and zero-point Energies | -1182.560301 | Eh |
Sum of electronic and thermal Energies | -1182.532895 | Eh |
Sum of electronic and thermal Enthalpies | -1182.531951 | Eh |
Sum of electronic and thermal Free Energies | -1182.621671 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3081 | 3.4693 | -0.1382 | 3.4857 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.9493 | -151.1980 | -155.7522 | 0.8777 | 5.6862 | -10.4503 |