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 |
Charge: | 0 |
Multiplicity: | 1 |
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 |
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 |
Sum-of-Fragments: | 0.00000000000086 |
Orthogonalized Fragments: | 0.00000367373121 |
SCF: | 0.00002489349955 |
quad-xx | -0.000438 |
quad-xy | -0.000628 |
quad-xz | -0.000026 |
quad-yy | 0.000832 |
quad-yz | -0.000022 |
quad-zz | -0.000395 |
Zero-point | 0.043106 | eV |
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 |
Factor | |
---|---|
Cpu | 18.149134 |
System | 1.868116 |
Elapsed | 21.243341 |