GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 2 H 6 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
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-05 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.526000 |
| C1 | H2 | 1.088000 |
| C1 | H3 | 1.088000 |
| C1 | H4 | 1.088000 |
| C5 | H6 | 1.088000 |
| C5 | H7 | 1.088000 |
| C5 | H8 | 1.088000 |
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 KS-DFT energy
| Total KS-DFT energy (B3LYP) | -79.8673442074 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
LoProp Analysis
| Atom | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | Total | |
Report data
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