GENERAL INFO

Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH3BrCl
Calculation type: Geometry optimization Frequencies (Solvation)
Method(s): DFT ( B3LYP == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -1
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: 429.916947
COSMO surface volume: 688.268235

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.351017 eV
Kinetic Energy 1.149191 eV
Coulomb (Steric+OrbInt) Energy -0.734908 eV
XC Energy -1.159493 eV
Solvation -0.085309 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -1.181536 eV

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 -14.856355
quad-xy 14.211140
quad-xz -19.538604
quad-yy 3.766417
quad-yz 5.637694
quad-zz 11.089938

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.036477 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 0.000065 0.000041 0.000012 0.000118
Internal Energy (cal.mol-1.K-1): 0.001416 0.001416 0.038480 0.041312
Constant Volume Heat Capacity (cal.mol-1.K-1): 0.000005 0.000005 0.000011 0.000021
G (kJ.mol-1 // kcal.mol-1) -111.3 // -26.6

Timing

Factor
Cpu 590.072877
System 18.701168
Elapsed 615.693806

Input file



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