GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 6 H 5 F 1 O 1 |
| Calculation type: | Single point |
| 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 |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.395160 |
| C1 | C6 | 1.394829 |
| C1 | F11 | 1.350000 |
| C2 | C3 | 1.394712 |
| C2 | H7 | 1.099655 |
| C3 | C4 | 1.395427 |
| C3 | H8 | 1.099680 |
| C4 | O12 | 1.430000 |
| C4 | C5 | 1.394825 |
| C5 | C6 | 1.395138 |
| C5 | H9 | 1.099761 |
| C6 | H10 | 1.099604 |
| O12 | H13 | 0.960000 |
JOB |
SCF
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
Final SCF energy
| Total SCF energy | -404.5735623427 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
Multipole Expansion Analysis
| Atom | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | F11 | O12 | H13 | Total | |
Report data
This HTML file
