Title: | 000110980 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88722 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 F 10 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: | -1451.29949129 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1372 | -0.3254 | -0.1730 | 0.3933 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.0043 | -109.6005 | -108.7206 | -1.2884 | 0.6725 | -1.1639 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1451.29952980 | Eh |
Zero-point correction | 0.069575 | Eh |
Thermal correction to Energy | 0.087306 | Eh |
Thermal correction to Enthalpy | 0.088250 | Eh |
Thermal correction to Gibbs Free Energy | 0.021708 | Eh |
Sum of electronic and zero-point Energies | -1451.229955 | Eh |
Sum of electronic and thermal Energies | -1451.212224 | Eh |
Sum of electronic and thermal Enthalpies | -1451.211280 | Eh |
Sum of electronic and thermal Free Energies | -1451.277822 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1398 | -0.3671 | 0.0050 | 0.3928 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.0319 | -110.4110 | -107.8972 | -0.7896 | 1.2232 | -0.2775 |