Title: | //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/OH LS Mn_oct_desorbed_1_OH_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195539 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H19MnN6O5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1887.23560130 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.0188 | 2.4307 | 22.7350 | 24.2299 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.9357 | -265.5222 | -207.5930 | -26.8401 | 15.2985 | 23.7761 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1887.23560130 | Eh |
Zero-point correction | 0.429093 | Eh |
Thermal correction to Energy | 0.461770 | Eh |
Thermal correction to Enthalpy | 0.462714 | Eh |
Thermal correction to Gibbs Free Energy | 0.362263 | Eh |
Sum of electronic and zero-point Energies | -1886.806509 | Eh |
Sum of electronic and thermal Energies | -1886.773831 | Eh |
Sum of electronic and thermal Enthalpies | -1886.772887 | Eh |
Sum of electronic and thermal Free Energies | -1886.873338 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.0188 | 2.4307 | 22.7350 | 24.2299 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-107.9357 | -265.5221 | -207.5930 | -26.8401 | 15.2985 | 23.7761 |