Title: | //ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_3a1_1_//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_/VAC LS Fe_3a1_1_VAC_LS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195543 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C31H23FeN7 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 1 |
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: | -1701.77329677 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0004 | 7.0437 | -0.3050 | 7.0503 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.1818 | -132.5822 | -150.0317 | -0.1204 | -0.0541 | -0.2967 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1701.77329677 | Eh |
Zero-point correction | 0.482926 | Eh |
Thermal correction to Energy | 0.512754 | Eh |
Thermal correction to Enthalpy | 0.513698 | Eh |
Thermal correction to Gibbs Free Energy | 0.420231 | Eh |
Sum of electronic and zero-point Energies | -1701.290371 | Eh |
Sum of electronic and thermal Energies | -1701.260543 | Eh |
Sum of electronic and thermal Enthalpies | -1701.259599 | Eh |
Sum of electronic and thermal Free Energies | -1701.353066 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0004 | 7.0437 | -0.3050 | 7.0503 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.1818 | -132.5822 | -150.0317 | -0.1204 | -0.0541 | -0.2967 |