Quantum

Activating Quantum tab from Property View will show the information based on the calculation result of Quantum chemistry.

It is in text format, so that you can select a section with a mouse to copy for other works.

• Information List

  This tab provides a total of 64 kinds of information.

  Quantum Mechanics Information
  Atoms
  Charge
  Multiplicity
  Electrons
  Alpha Electrons
  Beta Electrons
  Basis Functions
  Contracted Shells
  Highest Angular Momentum
  Largest Deg. of Contraction
  Primitive Shells
  Virial Ratio
  Total Energy
  Atomic Numbers
  Nuclear Charges
  Cartesian Coord.
  Int Atom Types
  MM Charge
  Atomic Wt.
  Real Atomic Wt.
  Atom Residue Info.
  Atom Fragment Info.
  Atom Residue Num.
  Nuclear Spins
  Nuclear Zeff
  Nuclear Qmom
  Nuclear Gfac
  MicOpt
  Constraint Structure
  ONIOM Charges
  ONIOM Multiplicities
  Atom Layers
  Atom Modifiers
  Int Atom Mod. Types
  Link Atoms
  Atom Mod. MM Charges
  Link Distance
  NBond
  IBond
  RBond
  Shell Types
  Primitives / Shell
  Shell to Atom Map
  Primitive Exponents
  Contraction Coeff.
  S=P Contraction Coeff.
  Coord. of Each Shell
  Alpha Orb. Energies
  Beta Orb. Energies
  Alhpa MO Coeff.
  Beta MO Coeff.
  Total SCF Density
  Magnetic Field P1 (GIAO)
  Cartesian Gradient
  Cartesian Force Constants
  Dipole Moment
  NMR Shielding
  Spin-Rot. Tensors
  Qeq Coupling Tensors
  Mulliken Charges
  Opt. Point 1 Results for Each Geom.
  Opt. Point 1 Geom.
  Opt. Point 1 Grad. at Each Geom.
  Opt. Num. of Geom.