Title: | dichlorprop_CONF1_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244919 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H8Cl2O3 |
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 | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1494.10181944 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9097 | -1.1174 | -0.2569 | 2.2275 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.9116 | -100.7614 | -89.4422 | 4.3228 | 0.7945 | -2.3892 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1494.10181944 | Eh |
Zero-point correction | 0.155781 | Eh |
Thermal correction to Energy | 0.169223 | Eh |
Thermal correction to Enthalpy | 0.170167 | Eh |
Thermal correction to Gibbs Free Energy | 0.113968 | Eh |
Sum of electronic and zero-point Energies | -1493.946038 | Eh |
Sum of electronic and thermal Energies | -1493.932597 | Eh |
Sum of electronic and thermal Enthalpies | -1493.931652 | Eh |
Sum of electronic and thermal Free Energies | -1493.987851 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9097 | -1.1174 | -0.2569 | 2.2275 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.9116 | -100.7614 | -89.4422 | 4.3228 | 0.7945 | -2.3892 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1494.10181944 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1494.1018194 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9097 | -1.1174 | -0.2569 | 2.2275 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.9116 | -100.7614 | -89.4422 | 4.3228 | 0.7945 | -2.3892 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1494.10181944 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1494.1018194 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9097 | -1.1174 | -0.2569 | 2.2275 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.9116 | -100.7614 | -89.4422 | 4.3228 | 0.7945 | -2.3892 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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