Title: | 000057013 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/36203 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 26 H 27 N 1 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: | -1360.80755125 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9457 | 2.9455 | -1.2900 | 3.7584 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-186.9792 | -165.1401 | -171.9378 | 6.5945 | -6.9387 | 1.3328 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1360.80737962 | Eh |
Zero-point correction | 0.469330 | Eh |
Thermal correction to Energy | 0.496337 | Eh |
Thermal correction to Enthalpy | 0.497281 | Eh |
Thermal correction to Gibbs Free Energy | 0.408393 | Eh |
Sum of electronic and zero-point Energies | -1360.338049 | Eh |
Sum of electronic and thermal Energies | -1360.311043 | Eh |
Sum of electronic and thermal Enthalpies | -1360.310098 | Eh |
Sum of electronic and thermal Free Energies | -1360.398987 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.5803 | -0.1542 | 1.1319 | 3.7582 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-166.2186 | -186.2429 | -171.7776 | -8.4964 | 2.3948 | 6.1608 |