Title: | 000066600 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39304 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 12 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: | -575.101707427 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7805 | 3.9322 | 1.0599 | 4.4448 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.3537 | -73.4122 | -74.2042 | 2.8656 | -4.8165 | -0.4524 |
Energy | Value | Units |
---|---|---|
SCF Done: | -575.101729341 | Eh |
Zero-point correction | 0.191363 | Eh |
Thermal correction to Energy | 0.204485 | Eh |
Thermal correction to Enthalpy | 0.205429 | Eh |
Thermal correction to Gibbs Free Energy | 0.150646 | Eh |
Sum of electronic and zero-point Energies | -574.910367 | Eh |
Sum of electronic and thermal Energies | -574.897245 | Eh |
Sum of electronic and thermal Enthalpies | -574.896301 | Eh |
Sum of electronic and thermal Free Energies | -574.951083 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2481 | 3.7727 | -0.6848 | 4.4448 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.4850 | -74.4733 | -74.1227 | -0.1755 | -4.6464 | -0.3052 |