Title: | /positionsp1p2p3 NB10_K_opt_freq_pos1_ra |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9387 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Segado, Mireia |
Formula: | Nb 10 O 28 K 1 |
Calculation type: | Geometry optimization TS |
Method(s): | RPBE1PBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -5 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2705.65132229 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.5768 | -5.4080 | -15.7017 | 17.8619 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-603.1441 | -725.7855 | -484.1095 | 10.5398 | 12.1758 | 24.6250 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2705.65132226 | Eh |
Zero-point correction | 0.098280 | Eh |
Thermal correction to Energy | 0.144009 | Eh |
Thermal correction to Enthalpy | 0.144953 | Eh |
Thermal correction to Gibbs Free Energy | 0.026453 | Eh |
Sum of electronic and zero-point Energies | -2705.553042 | Eh |
Sum of electronic and thermal Energies | -2705.507314 | Eh |
Sum of electronic and thermal Enthalpies | -2705.506369 | Eh |
Sum of electronic and thermal Free Energies | -2705.624869 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.5769 | -5.4080 | -15.7018 | 17.8619 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-603.1436 | -725.7850 | -484.1091 | 10.5398 | 12.1759 | 24.6250 |