Title: | Cr_31a_8_OH_HS |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199045 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C30H22CrN5O3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 4 |
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: | -1742.48983105 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.4783 | 7.6025 | 9.2396 | 13.1598 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.9474 | -206.5701 | -220.4883 | -16.5305 | 6.6293 | -8.9690 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1742.48983105 | Eh |
Zero-point correction | 0.460446 | Eh |
Thermal correction to Energy | 0.492852 | Eh |
Thermal correction to Enthalpy | 0.493797 | Eh |
Thermal correction to Gibbs Free Energy | 0.392403 | Eh |
Sum of electronic and zero-point Energies | -1742.029385 | Eh |
Sum of electronic and thermal Energies | -1741.996979 | Eh |
Sum of electronic and thermal Enthalpies | -1741.996034 | Eh |
Sum of electronic and thermal Free Energies | -1742.097428 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.4783 | 7.6025 | 9.2396 | 13.1598 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.9473 | -206.5700 | -220.4883 | -16.5305 | 6.6293 | -8.9690 |