Title: | 000054002 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/35030 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 19 H 23 N 1 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: | -866.616413957 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2627 | -0.9423 | 0.3809 | 1.6209 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-115.0841 | -110.4662 | -137.9533 | 2.1501 | 2.0505 | 7.5289 |
Energy | Value | Units |
---|---|---|
SCF Done: | -866.616349492 | Eh |
Zero-point correction | 0.370781 | Eh |
Thermal correction to Energy | 0.391088 | Eh |
Thermal correction to Enthalpy | 0.392032 | Eh |
Thermal correction to Gibbs Free Energy | 0.324167 | Eh |
Sum of electronic and zero-point Energies | -866.245569 | Eh |
Sum of electronic and thermal Energies | -866.225262 | Eh |
Sum of electronic and thermal Enthalpies | -866.224318 | Eh |
Sum of electronic and thermal Free Energies | -866.292183 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3217 | 0.8630 | 0.3694 | 1.6212 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.9319 | -110.3272 | -138.2157 | 2.1854 | -2.9991 | -6.4607 |