Mo3O10_1H_BLYP

Title:	Mo3O10_1H_BLYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26182
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMo3O10
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 LYP )
	Exchange only == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

14
Mo3O10_1H_BLYP
Mo	3.448161	1.717853	12.040015
Mo	4.015544	5.287193	11.461558
Mo	3.437440	8.622145	12.951131
O	2.833090	5.304936	10.170142
O	5.557421	5.674385	10.725726
O	3.080220	1.075636	13.621458
O	1.975905	1.736997	11.099320
O	3.573116	6.624464	12.713241
O	2.259668	9.307677	11.804428
O	5.013971	9.400530	12.669065
O	2.903102	8.985333	14.611376
O	4.124236	3.511631	12.252732
O	4.691384	0.587495	11.099003
H	5.307805	0.082244	11.676054

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	-70.4085	eV
Kinetic Energy	-25.4079	eV
Coulomb (Steric+OrbInt) Energy	62.9152	eV
XC Energy	-70.2255	eV
Solvation	-2.9551	eV
Total Bonding Energy	-106.0818	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010910
Orthogonalized Fragments:	0.00006214113546
SCF:	0.00002817855199

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
380.90185244	-165.10452947	-182.01073942	9.71661942	-593.58919397	-390.61847187

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.038300	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.232	34.525	71.214	149.971
	Internal Energy (kcal.mol-1):	0.889	0.889	33.845	35.622
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.843	56.805
	G (kJ.mol-1 // kcal.mol-1)				-10270.9 // -2454.8

Timing

Factor
Cpu	15289.36
System	174.33
Elapsed	15610.08

Report data

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