GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 2 H 4 O 2 |
| Calculation type: | Single point |
| Method: | HF MP2 CCSD CCSD(T) |
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 |
| Relativistic Douglas-Kroll-Hess integrals: |
| - Parametrization : EXP |
| - DKH order of Hamiltonian: 2 |
| - DKH order of Properties : 0 |
| - multipole moment operators |
| - electric potential operators |
| - contact operators |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-05 |
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 SCF energy
| Total SCF energy | -228.0456823178 |
| Total MP2 energy | -228.8957909443 |
| Total CCSD | -228.9105762847 |
| Total CCSD(T) | -228.9463166757 |
| Total spin, S | 0.000 |
| Total spin, S(S+1) | 0.000 |
Report data
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