Title: | 000065747 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38355 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 22 H 28 N 2 O 5 |
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: | -1339.03392583 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6926 | 4.6813 | 0.4092 | 4.7499 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-197.1945 | -147.9486 | -175.3588 | -3.4594 | 0.5706 | 2.2173 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1339.03395257 | Eh |
Zero-point correction | 0.470728 | Eh |
Thermal correction to Energy | 0.497306 | Eh |
Thermal correction to Enthalpy | 0.498250 | Eh |
Thermal correction to Gibbs Free Energy | 0.414189 | Eh |
Sum of electronic and zero-point Energies | -1338.563225 | Eh |
Sum of electronic and thermal Energies | -1338.536647 | Eh |
Sum of electronic and thermal Enthalpies | -1338.535703 | Eh |
Sum of electronic and thermal Free Energies | -1338.619763 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7207 | 4.6909 | 0.1914 | 4.7498 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-197.3256 | -148.5392 | -175.5145 | -3.0767 | 0.8689 | 0.9381 |