Mo3O10_2H_BP

Title:	Mo3O10_2H_BP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26271
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo3O10
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)

15
Mo3O10_2H_BP
Mo	3.226041	1.858815	11.747435
Mo	4.419031	5.296592	11.312358
Mo	3.252844	8.410991	12.765625
O	4.581231	5.127778	9.595924
O	6.012140	5.577026	11.933866
O	1.598161	1.644787	12.298784
O	3.258982	1.532137	10.044977
O	3.317594	6.821905	11.671595
O	4.448508	8.316029	14.018066
O	1.697404	8.492614	13.522815
O	3.614180	10.008194	11.786758
O	3.758697	3.681459	12.094137
O	4.387776	0.593709	12.577620
H	4.084753	0.281934	13.459379
H	2.812156	10.474716	11.461706

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	-75.9455	eV
Kinetic Energy	-24.9764	eV
Coulomb (Steric+OrbInt) Energy	63.6242	eV
XC Energy	-69.8982	eV
Solvation	-1.3451	eV
Total Bonding Energy	-108.5410	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010887
Orthogonalized Fragments:	0.00008265957560
SCF:	0.00003503008077

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
-39.43502581	-22.73957304	-15.36245822	21.52979093	-11.39682749	17.90523487

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.317738	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.239	34.550	65.421	144.210
	Internal Energy (kcal.mol-1):	0.889	0.889	40.365	42.142
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	51.380	57.342
	G (kJ.mol-1 // kcal.mol-1)				-10473.7 // -2503.3

Timing

Factor
Cpu	1803.19
System	531.23
Elapsed	2452.45

Report data

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