Title: | Ag_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280662 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | Ag |
Calculation type: | Single point Minimum |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|
Value | Units | |
---|---|---|
Total Energy | -146.73022788 | Eh |
Nuclear Repulsion | 0.00000000 | Eh |
Electronic Energy | -146.73022788 | Eh |
One Electron Energy | -255.51434533 | Eh |
Two Electron Energy | 108.78411746 | Eh |
Potential Energy | -203.23509151 | Eh |
Kinetic Energy | 56.50486363 | Eh |
Virial Ratio | 3.59677165 | |
Dispersion correction | 0.000000000 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.00000 | -0.00000 | -0.00000 |
y | 0.00000 | -0.00000 | -0.00000 |
z | 0.00000 | -0.00000 | -0.00000 |
μ [Debye] | 0.00000 |
Total Energy | -146.73022788 | Eh |
Nuclear Repulsion | 0 | Eh |
Zero point vibrational energy | 0 | Eh |
Dispersion correction | 0.000000000 | Eh |