Title: | quinclorac_CONF1_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244825 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H5Cl2NO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP TD-FC - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | n-Octanol |
Eps= 9.862900 | |
Eps(inf)= 2.043470 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1509.93649433 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0833 | -3.7853 | 2.1455 | 4.8241 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.2308 | -84.3395 | -105.8066 | 1.6089 | 5.9518 | 6.4672 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1509.93649433 | Eh |
Zero-point correction | 0.129908 | Eh |
Thermal correction to Energy | 0.142297 | Eh |
Thermal correction to Enthalpy | 0.143241 | Eh |
Thermal correction to Gibbs Free Energy | 0.089320 | Eh |
Sum of electronic and zero-point Energies | -1509.806587 | Eh |
Sum of electronic and thermal Energies | -1509.794197 | Eh |
Sum of electronic and thermal Enthalpies | -1509.793253 | Eh |
Sum of electronic and thermal Free Energies | -1509.847174 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0833 | -3.7853 | 2.1455 | 4.8241 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.2308 | -84.3395 | -105.8066 | 1.6089 | 5.9518 | 6.4672 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1509.93649433 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1509.9364943 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0833 | -3.7853 | 2.1455 | 4.8241 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.2308 | -84.3395 | -105.8066 | 1.6089 | 5.9518 | 6.4672 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1509.93649433 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1509.9364943 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0833 | -3.7853 | 2.1455 | 4.8241 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.2308 | -84.3395 | -105.8066 | 1.6089 | 5.9518 | 6.4672 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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