Title: | 000107471 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85018 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 17 H 23 N 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: | -715.271973662 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.3481 | 0.1772 | 0.8849 | 0.9673 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.3190 | -105.7331 | -107.1635 | -0.5141 | 3.2201 | -3.2772 |
Energy | Value | Units |
---|---|---|
SCF Done: | -715.271867399 | Eh |
Zero-point correction | 0.360654 | Eh |
Thermal correction to Energy | 0.375475 | Eh |
Thermal correction to Enthalpy | 0.376419 | Eh |
Thermal correction to Gibbs Free Energy | 0.320877 | Eh |
Sum of electronic and zero-point Energies | -714.911213 | Eh |
Sum of electronic and thermal Energies | -714.896392 | Eh |
Sum of electronic and thermal Enthalpies | -714.895448 | Eh |
Sum of electronic and thermal Free Energies | -714.950991 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2873 | -0.1954 | -0.9029 | 0.9674 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.1290 | -105.4076 | -107.6037 | 0.0590 | -2.7061 | -3.6303 |