GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | H 1 F 1 |
| Calculation type: | Single point |
| Method: | HF |
MOLECULAR INFO
Symmetry
Rotation around the z-axis
Character Table for C2
| Charge | 2.000 |
| Multiplicity | 1 |
Solvation input
| Solvent: | epsilon=80 |
| Modelling: | Kirkwood (cavity radius = 4.75) |
| Calculation type: | equilibrium |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Reaction Field integrals (KirkWood-Onsager) |
| Spherical well for 4 exponent(s) added to the one-electron Hamiltonian |
| Two-Electron Repulsion integrals |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | H2 | 0.917064 |
JOB |
SCF
Orbital specifications
Electrostatic moments
Charge
| 2.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
Final SCF energy
| Total SCF energy | -98.6332178055 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
Report data
This HTML file
