GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - |
| Author: | Test author |
| Formula: | C 2 H 4 O 2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BLYP ) |
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 |
|---|---|---|
| C1 | C2 | 1.525211 |
| C1 | O3 | 1.384427 |
| C1 | O4 | 1.224839 |
| C2 | H5 | 1.106786 |
| C2 | H6 | 1.106710 |
| C2 | H7 | 1.101199 |
| O3 | H8 | 0.987146 |
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 (BLYP) | -229.0887309908 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
Harmonic frequencies
IR spectrum / Vibrational frequencies
Selected frequency :
Report data
This HTML file
