GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | CH4 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 199.660621 | |
| COSMO surface volume: | 256.530981 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -0.353284 | eV |
| Kinetic Energy | 0.811827 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.600057 | eV |
| XC Energy | -0.730348 | eV |
| Solvation | -0.000240 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -0.872103 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000086 |
| Orthogonalized Fragments: | 0.00000367373121 |
| SCF: | 0.00002489349955 |
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 | -0.000438 |
| quad-xy | -0.000628 |
| quad-xz | -0.000026 |
| quad-yy | 0.000832 |
| quad-yz | -0.000022 |
| quad-zz | -0.000395 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.043106 | 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 | 0.043154 | 0.045986 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 0.000005 | 0.000005 | 0.000001 | 0.000011 | |
| G (kJ.mol-1 // kcal.mol-1) | -81.5 // -19.5 |
Timing
| Factor | |
|---|---|
| Cpu | 18.149134 |
| System | 1.868116 |
| Elapsed | 21.243341 |
Input file
Report data
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