GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 3 H 4 O 1 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 1 |
Solvation input
| Solvent: | water |
| Modelling: | PCM (Conductor version) |
| 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 (PCM) |
| Two-Electron Repulsion integrals |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C4 | 1.215436 |
| C2 | C3 | 1.338794 |
| C2 | H8 | 1.095887 |
| C2 | H7 | 1.092977 |
| C3 | C4 | 1.467948 |
| C3 | H6 | 1.096467 |
| C4 | H5 | 1.121120 |
JOB |
SCF
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Final KS-DFT energy
| Total KS-DFT energy (PBE0) | -191.7054774555 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
Report data
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