GENERAL INFO

Title: molecule1g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494444
Program: AMS 2024.102
Author: Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan
Formula: H3AuB
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: -1
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -11.365395 eV
Kinetic Energy 22.738252 eV
Coulomb (Steric+OrbInt) Energy -11.239541 eV
XC Energy -22.236798 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -22.103483 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00005961214961
Orthogonalized Fragments: 0.00008784072687
SCF: 0.00014198786411

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 -0.09131188 0.091312

Quadrupole moment

XX YY ZZ XY XZ YZ
4.42280254 0.00000000 0.00000000 7.47734513 -0.00000000 -11.90014767

Timing

Factor
Cpu 917.51979100
System 209.88087600
Elapsed 1129.18892002

Input file



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