Title: | 000060215 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37310 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 9 N 1 O 2 |
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: | -705.018016312 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.2827 | -1.3605 | -0.1380 | 7.4100 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.5786 | -78.6664 | -94.8675 | 8.5765 | 0.0537 | 0.7323 |
Energy | Value | Units |
---|---|---|
SCF Done: | -705.018025683 | Eh |
Zero-point correction | 0.184411 | Eh |
Thermal correction to Energy | 0.196757 | Eh |
Thermal correction to Enthalpy | 0.197702 | Eh |
Thermal correction to Gibbs Free Energy | 0.145901 | Eh |
Sum of electronic and zero-point Energies | -704.833615 | Eh |
Sum of electronic and thermal Energies | -704.821268 | Eh |
Sum of electronic and thermal Enthalpies | -704.820324 | Eh |
Sum of electronic and thermal Free Energies | -704.872125 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.2532 | 1.5172 | 0.0007 | 7.4101 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.2107 | -78.3408 | -94.8961 | -7.6816 | -0.0264 | -0.0091 |