Title: | 000066187 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39585 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 12 O 2 Si 1 |
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: | -599.059951791 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0108 | 0.0501 | 0.0007 | 0.0512 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-47.2316 | -47.1906 | -55.7564 | 0.0145 | -3.7820 | 0.0045 |
Energy | Value | Units |
---|---|---|
SCF Done: | -599.059937445 | Eh |
Zero-point correction | 0.155950 | Eh |
Thermal correction to Energy | 0.168172 | Eh |
Thermal correction to Enthalpy | 0.169116 | Eh |
Thermal correction to Gibbs Free Energy | 0.116766 | Eh |
Sum of electronic and zero-point Energies | -598.903988 | Eh |
Sum of electronic and thermal Energies | -598.891766 | Eh |
Sum of electronic and thermal Enthalpies | -598.890821 | Eh |
Sum of electronic and thermal Free Energies | -598.943171 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0105 | -0.0502 | 0.0008 | 0.0513 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-47.3518 | -47.1833 | -55.6364 | 0.0058 | 3.9134 | -0.0088 |