molecule1c

Title:	molecule1c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/494440
Program:	AMS 2024.102
Author:	Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan
Formula:	C6H6Au
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)

13
molecule1c
Au	0.000000	-0.000000	1.217045
H	0.000000	0.000000	2.849359
C	0.000000	-1.192587	-3.010329
C	0.000000	-1.182562	-1.620591
C	0.000000	-0.000000	-0.860628
C	-0.000000	1.182562	-1.620591
C	-0.000000	1.192587	-3.010329
C	0.000000	0.000000	-3.719798
H	0.000000	-2.138971	-3.545111
H	0.000000	-2.138549	-1.104011
H	-0.000000	2.138549	-1.104011
H	-0.000000	2.138971	-3.545111
H	0.000000	0.000000	-4.805192

MOLECULAR INFO

Charge:	-1
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-64.311601	eV
Kinetic Energy	90.543859	eV
Coulomb (Steric+OrbInt) Energy	-27.670093	eV
XC Energy	-92.690507	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-94.128342	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00006465509187
Orthogonalized Fragments:	0.00015597491090
SCF:	0.00034214956439

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	-0.86488113	0.864881

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
6.02205051	-0.00000000	0.00000000	11.55977495	-0.00000000	-17.58182546

Timing

Factor
Cpu	1701.89619400
System	571.50310700
Elapsed	2275.96155310

Input file

Report data

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