Title: | 000110804 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88840 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 20 N 2 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: | -881.471979652 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1646 | -1.3867 | 0.5439 | 4.4230 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.9581 | -119.0286 | -125.7963 | -11.9223 | -3.3831 | 4.6450 |
Energy | Value | Units |
---|---|---|
SCF Done: | -881.471969435 | Eh |
Zero-point correction | 0.339999 | Eh |
Thermal correction to Energy | 0.358588 | Eh |
Thermal correction to Enthalpy | 0.359532 | Eh |
Thermal correction to Gibbs Free Energy | 0.289583 | Eh |
Sum of electronic and zero-point Energies | -881.131971 | Eh |
Sum of electronic and thermal Energies | -881.113382 | Eh |
Sum of electronic and thermal Enthalpies | -881.112437 | Eh |
Sum of electronic and thermal Free Energies | -881.182386 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.1618 | 1.3711 | 0.6022 | 4.4231 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.9206 | -118.4979 | -126.2856 | -11.9541 | 2.8068 | -4.1633 |