GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | CH4 |
| Calculation type: | Geometry optimization Frequencies (Phase gas) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -0.339213 | eV |
| Kinetic Energy | 0.818409 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.607529 | eV |
| XC Energy | -0.766733 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -0.895066 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000197 |
| Orthogonalized Fragments: | 0.00011556494067 |
| SCF: | 0.00067707355910 |
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 | 0.002377 |
| quad-xy | -0.002602 |
| quad-xz | 0.001020 |
| quad-yy | -0.002423 |
| quad-yz | -0.000051 |
| quad-zz | 0.000045 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.043697 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 0.000055 | 0.000024 | 0.000000 | 0.000079 |
| Internal Energy (cal.mol-1.K-1): | 0.001416 | 0.001416 | 0.043736 | 0.046568 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 0.000005 | 0.000005 | 0.000001 | 0.000010 | |
| G (kJ.mol-1 // kcal.mol-1) | -83.7 // -20 |
Timing
| Factor | |
|---|---|
| Cpu | 9.660603 |
| System | 1.452090 |
| Elapsed | 11.586265 |
Input file
Report data
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