Title: | 000059239 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37851 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 20 H 23 N 1 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: | -1054.95091328 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4405 | 0.4028 | -1.0141 | 3.6094 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-125.9662 | -132.7607 | -139.4701 | 2.0768 | 5.5140 | 4.8050 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1054.95097244 | Eh |
Zero-point correction | 0.384944 | Eh |
Thermal correction to Energy | 0.406755 | Eh |
Thermal correction to Enthalpy | 0.407699 | Eh |
Thermal correction to Gibbs Free Energy | 0.331821 | Eh |
Sum of electronic and zero-point Energies | -1054.566029 | Eh |
Sum of electronic and thermal Energies | -1054.544217 | Eh |
Sum of electronic and thermal Enthalpies | -1054.543273 | Eh |
Sum of electronic and thermal Free Energies | -1054.619152 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.3479 | 0.9710 | 0.9348 | 3.6090 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-125.8072 | -132.8033 | -140.8746 | -2.0565 | 5.2740 | -2.7461 |