GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | C23H30 |
| Calculation type: | Geometry optimization Frequencies (Phase gas) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -8.896783 | eV |
| Kinetic Energy | 10.963998 | eV |
| Coulomb (Steric+OrbInt) Energy | -2.691624 | eV |
| XC Energy | -11.518199 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -12.142609 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004670 |
| Orthogonalized Fragments: | 0.00143450238734 |
| SCF: | 0.01003857329560 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -2.096812 |
| quad-xy | -3.376404 |
| quad-xz | 3.311548 |
| quad-yy | 8.284234 |
| quad-yz | 3.466399 |
| quad-zz | -6.187422 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.000195 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 470.685416 |
| System | 14.936933 |
| Elapsed | 493.310361 |
Input file
Report data
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