Title: | /vacuum/complexes brnbnh24 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17616 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 8 Br 1 N 4 Nb 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -294.370111160 | Eh |
Zero-point correction | 0.103445 | Eh |
Thermal correction to Energy | 0.114268 | Eh |
Thermal correction to Enthalpy | 0.115212 | Eh |
Thermal correction to Gibbs Free Energy | 0.066809 | Eh |
Sum of electronic and zero-point Energies | -294.266666 | Eh |
Sum of electronic and thermal Energies | -294.255843 | Eh |
Sum of electronic and thermal Enthalpies | -294.254899 | Eh |
Sum of electronic and thermal Free Energies | -294.303303 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.6639 | -0.0048 | 0.2921 | 5.6715 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.9073 | -60.7580 | -56.8965 | -0.0014 | 0.1064 | -0.0252 |