/POMs Mo2O8H4

Title:	/POMs Mo2O8H4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/195326
Program:	ADF 2019
Author:	Sanchez-Gonzalez, Angel
Formula:	H4Mo2O8
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

14
/POMs Mo2O8H4
O	-5.509921	3.672444	3.940131
Mo	-5.848966	5.515677	3.550337
Mo	-3.700126	7.747385	2.795994
O	-2.653199	8.750590	4.050895
O	-4.218810	8.849651	1.589566
O	-5.229507	7.465905	3.872531
O	-2.168957	6.838393	1.975326
O	-4.366999	5.813730	2.421318
O	-6.595756	5.922675	5.297025
O	-7.210112	5.503608	2.495412
H	-6.161281	6.692423	5.724242
H	-4.809454	3.496082	4.606089
H	-1.639107	7.514179	1.494415
H	-2.629153	9.710385	3.842210

MOLECULAR INFO

Charge:	0
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	-62.3924	eV
Kinetic Energy	-12.6891	eV
Coulomb (Steric+OrbInt) Energy	49.0435	eV
XC Energy	-63.7090	eV
Solvation	-1.1769	eV
Dispersion Energy	-0.3555	eV
Total Bonding Energy	-91.2794	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007680
Orthogonalized Fragments:	0.00031330198278
SCF:	0.00031399235155

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-70.51514995	26.61190697	-1.39575907	51.06544809	32.65134349	19.44970186

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.708271	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.257	31.525	48.521	123.303
	Internal Energy (kcal.mol-1):	0.889	0.889	47.262	49.039
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	44.745	50.706
	G (kJ.mol-1 // kcal.mol-1)				-8753.3 // -2092.1

Timing

Factor
Cpu	857.05
System	22.69
Elapsed	883.34

Report data

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