Title: | 000113206 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87708 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 19 H 14 O 3 |
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: | -956.857829688 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.6400 | -0.7661 | -0.4141 | 2.7800 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.9921 | -127.5612 | -124.5073 | 0.8561 | 1.6996 | 1.1456 |
Energy | Value | Units |
---|---|---|
SCF Done: | -956.857834534 | Eh |
Zero-point correction | 0.274543 | Eh |
Thermal correction to Energy | 0.292584 | Eh |
Thermal correction to Enthalpy | 0.293529 | Eh |
Thermal correction to Gibbs Free Energy | 0.226663 | Eh |
Sum of electronic and zero-point Energies | -956.583292 | Eh |
Sum of electronic and thermal Energies | -956.565250 | Eh |
Sum of electronic and thermal Enthalpies | -956.564306 | Eh |
Sum of electronic and thermal Free Energies | -956.631172 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.6864 | 0.5339 | -0.4750 | 2.7798 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.6541 | -124.2092 | -127.6647 | -0.1414 | -0.2843 | 0.1217 |