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


Atomic coordinates [Å] (optimized)


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


Cpu 470.685416
System 14.936933
Elapsed 493.310361

Input file

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