Title: | 000057909 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/35695 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 22 Cl 1 N 3 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: | -1397.35288465 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.1040 | -1.0266 | -0.7354 | 10.1826 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-146.1410 | -144.2920 | -146.2069 | 7.2209 | -7.2527 | 2.9529 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1397.35284755 | Eh |
Zero-point correction | 0.369864 | Eh |
Thermal correction to Energy | 0.391279 | Eh |
Thermal correction to Enthalpy | 0.392223 | Eh |
Thermal correction to Gibbs Free Energy | 0.317632 | Eh |
Sum of electronic and zero-point Energies | -1396.982983 | Eh |
Sum of electronic and thermal Energies | -1396.961568 | Eh |
Sum of electronic and thermal Enthalpies | -1396.960624 | Eh |
Sum of electronic and thermal Free Energies | -1397.035215 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.1273 | 0.9784 | -0.4109 | 10.1827 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.2585 | -143.9142 | -146.1766 | 4.5927 | 10.0922 | -2.7010 |