Title: | //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Fe_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_oct_desorbed_1_/VAC HS Fe_pbp_1_VAC_HS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195542 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H18FeN6O4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 5 |
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: | -1830.93693481 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0005 | 16.6303 | 0.0692 | 16.6305 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.5891 | -153.5091 | -298.1731 | 0.0013 | 0.0204 | 4.1666 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1830.93693481 | Eh |
Zero-point correction | 0.413171 | Eh |
Thermal correction to Energy | 0.445310 | Eh |
Thermal correction to Enthalpy | 0.446254 | Eh |
Thermal correction to Gibbs Free Energy | 0.344201 | Eh |
Sum of electronic and zero-point Energies | -1830.523764 | Eh |
Sum of electronic and thermal Energies | -1830.491625 | Eh |
Sum of electronic and thermal Enthalpies | -1830.490681 | Eh |
Sum of electronic and thermal Free Energies | -1830.592734 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0005 | 16.6303 | 0.0692 | 16.6305 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.5891 | -153.5091 | -298.1731 | 0.0013 | 0.0204 | 4.1666 |