Title: | 000057259 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/36029 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 26 N 2 O 1 |
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: | -808.942249806 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1338 | 3.7692 | 0.8182 | 3.8593 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.6131 | -114.9244 | -120.6848 | -1.4794 | 5.1115 | 3.9073 |
Energy | Value | Units |
---|---|---|
SCF Done: | -808.942243482 | Eh |
Zero-point correction | 0.391148 | Eh |
Thermal correction to Energy | 0.412904 | Eh |
Thermal correction to Enthalpy | 0.413848 | Eh |
Thermal correction to Gibbs Free Energy | 0.335232 | Eh |
Sum of electronic and zero-point Energies | -808.551096 | Eh |
Sum of electronic and thermal Energies | -808.529340 | Eh |
Sum of electronic and thermal Enthalpies | -808.528396 | Eh |
Sum of electronic and thermal Free Energies | -808.607012 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1521 | 3.5620 | -1.4779 | 3.8595 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.4449 | -116.5897 | -119.6133 | 2.9433 | 4.3074 | -4.2127 |