GENERAL INFO

Title: molecule2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494450
Program: AMS 2024.102
Author: Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan
Formula: C6H6Hg
Calculation type: Geometry optimization NMR (Phase gas)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -64.975299 eV
Kinetic Energy 83.604761 eV
Coulomb (Steric+OrbInt) Energy -20.683544 eV
XC Energy -87.553747 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -89.607830 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00008809501350
Orthogonalized Fragments: 0.00018509060191
SCF: 0.00037510052629

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
0.12465775 0.00002179 -0.00006358 0.000067

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.01015094 -0.01593573 0.00018816 4.42847140 -0.31702937 -4.41832045

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
Hg(1) -3048.063 9920.795 6872.733
H(2) -1.368 28.949 27.580
H(3) -8.270 32.171 23.901
H(4) -8.270 32.170 23.900
H(5) -7.987 32.004 24.017
H(6) -7.987 32.004 24.018
H(7) -7.359 31.467 24.108
C(8) -228.487 261.044 32.557
C(9) -198.372 245.621 47.249
C(10) -198.376 245.616 47.241
C(11) -189.533 243.522 53.988
C(12) -189.532 243.525 53.993
C(13) -194.170 247.567 53.396

Timing

Factor
Cpu 3279.47501500
System 373.28069100
Elapsed 3655.14378214

Input file



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