Title: | 000106770 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86362 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 20 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: | -694.032114999 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7250 | 0.6739 | 2.4892 | 3.1026 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.4942 | -83.5581 | -90.7988 | -1.4903 | -0.8242 | 0.1900 |
Energy | Value | Units |
---|---|---|
SCF Done: | -694.032109597 | Eh |
Zero-point correction | 0.296471 | Eh |
Thermal correction to Energy | 0.313913 | Eh |
Thermal correction to Enthalpy | 0.314858 | Eh |
Thermal correction to Gibbs Free Energy | 0.251671 | Eh |
Sum of electronic and zero-point Energies | -693.735639 | Eh |
Sum of electronic and thermal Energies | -693.718196 | Eh |
Sum of electronic and thermal Enthalpies | -693.717252 | Eh |
Sum of electronic and thermal Free Energies | -693.780438 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6677 | 0.6954 | 2.5221 | 3.1025 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.2671 | -83.6022 | -90.8710 | -1.6799 | -0.9297 | 0.1257 |