Title: | 000107588 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/84900 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 10 O 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: | -423.577035997 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5939 | -1.8280 | -0.1375 | 2.4292 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.1978 | -53.0493 | -64.8301 | -7.2183 | -0.2957 | 0.4702 |
Energy | Value | Units |
---|---|---|
SCF Done: | -423.577051108 | Eh |
Zero-point correction | 0.162435 | Eh |
Thermal correction to Energy | 0.172233 | Eh |
Thermal correction to Enthalpy | 0.173177 | Eh |
Thermal correction to Gibbs Free Energy | 0.125788 | Eh |
Sum of electronic and zero-point Energies | -423.414616 | Eh |
Sum of electronic and thermal Energies | -423.404819 | Eh |
Sum of electronic and thermal Enthalpies | -423.403874 | Eh |
Sum of electronic and thermal Free Energies | -423.451264 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6336 | 1.7968 | 0.0637 | 2.4292 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-45.3657 | -53.5056 | -64.8443 | 6.7064 | 0.2119 | -0.0485 |