Title: | maleimide |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215611 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Laconsay, Croix |
Formula: | C10H7NO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -590.088401408 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8060 | -0.0002 | -0.0006 | 1.8060 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.7330 | -83.1314 | -74.1574 | -0.0013 | -0.0013 | 7.0721 |
Energy | Value | Units |
---|---|---|
SCF Done: | -590.088401408 | Eh |
Zero-point correction | 0.149320 | Eh |
Thermal correction to Energy | 0.159131 | Eh |
Thermal correction to Enthalpy | 0.160075 | Eh |
Thermal correction to Gibbs Free Energy | 0.113265 | Eh |
Sum of electronic and zero-point Energies | -589.939081 | Eh |
Sum of electronic and thermal Energies | -589.929270 | Eh |
Sum of electronic and thermal Enthalpies | -589.928326 | Eh |
Sum of electronic and thermal Free Energies | -589.975136 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8060 | -0.0002 | -0.0006 | 1.8060 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.7330 | -83.1314 | -74.1574 | -0.0013 | -0.0013 | 7.0721 |