/PBE/AsMo As00Mo03O09-1H

Title:	/PBE/AsMo As00Mo03O09-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94488
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O9
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

13
/PBE/AsMo As00Mo03O09-1H
O	-2.464735	-0.714932	-1.055941
O	-0.904673	1.826085	-0.238176
Mo	-2.673490	1.152286	-0.470766
Mo	-1.017777	-1.826766	-1.343063
O	0.492575	-0.798329	-1.073950
Mo	0.819080	1.056569	-0.502617
O	-1.061702	-3.354313	-0.293248
O	1.703734	1.937090	-1.670576
O	1.738248	1.119652	0.937149
O	-3.526517	2.092022	-1.615680
O	-3.551763	1.267317	0.990967
O	-1.043072	-2.411405	-2.931495
H	-1.036223	-3.220701	0.685828

MOLECULAR INFO

Charge:	1
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-74.7992	eV
Kinetic Energy	87.9620	eV
Coulomb (Steric+OrbInt) Energy	-44.1127	eV
XC Energy	-60.5170	eV
Solvation	-3.9697	eV
Total Bonding Energy	-95.4367	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022077
Orthogonalized Fragments:	0.00011700794199
SCF:	0.00005147485326

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
-4.77408431	-6.43131127	-1.76856842	8.20252887

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-4.06893167	7.30112135	1.94186371	8.88155232	-1.76715764	-4.81262065

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.012253	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.125	33.558	49.005	126.688
	Internal Energy (kcal.mol-1):	0.889	0.889	31.558	33.335
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	43.197	49.159
	G (kJ.mol-1 // kcal.mol-1)				-9224.3 // -2204.7

Timing

Factor
Cpu	534.39
System	162.16
Elapsed	727.97

Report data

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