Title: | 000109494 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85309 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 17 N 2 O 3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1029.77531411 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7602 | 1.1482 | -0.4629 | 2.1520 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.1174 | -91.8112 | -131.5203 | 5.6039 | 3.1521 | -3.7271 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1029.77533179 | Eh |
Zero-point correction | 0.315517 | Eh |
Thermal correction to Energy | 0.335497 | Eh |
Thermal correction to Enthalpy | 0.336441 | Eh |
Thermal correction to Gibbs Free Energy | 0.263193 | Eh |
Sum of electronic and zero-point Energies | -1029.459815 | Eh |
Sum of electronic and thermal Energies | -1029.439835 | Eh |
Sum of electronic and thermal Enthalpies | -1029.438891 | Eh |
Sum of electronic and thermal Free Energies | -1029.512139 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8599 | 0.8784 | -0.8561 | 2.2279 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.6132 | -92.7085 | -131.0561 | 2.8250 | 4.7518 | -4.8604 |