GENERAL INFO

Title: molecule2g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494454
Program: AMS 2024.102
Author: Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan
Formula: H3BHg
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : C(2V)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -10.770081 eV
Kinetic Energy 16.920926 eV
Coulomb (Steric+OrbInt) Energy -6.411949 eV
XC Energy -17.463786 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -17.724889 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00007887545658
Orthogonalized Fragments: 0.00010983550898
SCF: 0.00016375664586

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
0.00000000 0.00000000 0.25225758 0.252258

Quadrupole moment

XX YY ZZ XY XZ YZ
1.32285232 0.00000000 0.00000000 3.53260217 0.00000000 -4.85545449

Timing

Factor
Cpu 942.12656600
System 217.79604200
Elapsed 1161.66693091

Input file



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