Title: | 000113476 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87584 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 16 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: | -615.553480152 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8789 | 2.5007 | 0.2542 | 2.6629 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.1230 | -77.8965 | -77.0934 | 3.3787 | 0.4375 | -0.0377 |
Energy | Value | Units |
---|---|---|
SCF Done: | -615.553463609 | Eh |
Zero-point correction | 0.242663 | Eh |
Thermal correction to Energy | 0.257660 | Eh |
Thermal correction to Enthalpy | 0.258605 | Eh |
Thermal correction to Gibbs Free Energy | 0.199112 | Eh |
Sum of electronic and zero-point Energies | -615.310801 | Eh |
Sum of electronic and thermal Energies | -615.295803 | Eh |
Sum of electronic and thermal Enthalpies | -615.294859 | Eh |
Sum of electronic and thermal Free Energies | -615.354352 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8213 | -2.5217 | 0.2405 | 2.6630 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.9750 | -78.3697 | -77.0861 | 3.2986 | -0.5581 | 0.0690 |