GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | H 2 O 1 |
| Calculation type: | Restricted geometry optimization |
| Method: | HF |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 1 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Two-Electron Repulsion integrals |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.949193 |
| O1 | H2 | 0.949193 |
Restrictions in the Geometry Optimization
JOB |
SCF
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Final SCF energy
| Total SCF energy | -76.0505684644 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
Report data
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