Mo4O13_1H_BLYP

Title:	Mo4O13_1H_BLYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26203
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMo4O13
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)

18
Mo4O13_1H_BLYP
Mo	0.792815	5.241776	2.998686
Mo	-0.818908	2.309229	7.578736
Mo	-0.990576	2.628268	3.818051
Mo	1.058005	5.306434	6.248068
O	-0.459176	1.020014	3.361457
O	0.315259	6.651139	7.094559
O	-0.282933	3.685369	2.358624
O	0.117109	3.865987	7.543168
O	0.108968	4.143758	4.780390
O	2.250331	4.999225	2.047892
O	-2.246781	2.508649	8.563053
O	-0.100747	6.572013	2.280061
O	0.177860	0.857263	8.355885
O	-1.304225	2.006244	5.853179
O	1.585001	6.152361	4.588945
O	-2.713399	2.723162	3.505683
O	2.620897	5.015769	6.990746
H	1.021500	0.633501	7.901088

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	-96.8652	eV
Kinetic Energy	-48.8474	eV
Coulomb (Steric+OrbInt) Energy	101.5827	eV
XC Energy	-89.7814	eV
Solvation	-2.5073	eV
Total Bonding Energy	-136.4186	eV

Fit Test

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


Sum-of-Fragments:	0.00000000014246
Orthogonalized Fragments:	0.00011980728708
SCF:	0.00004535728547

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
76.90863509	-18.44372435	12.25379149	-60.57743351	-121.98799506	-16.33120158

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.295391	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.062	35.441	82.334	162.837
	Internal Energy (kcal.mol-1):	0.889	0.889	43.322	45.100
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	68.706	74.667
	G (kJ.mol-1 // kcal.mol-1)				-13174.3 // -3148.7

Timing

Factor
Cpu	1386.14
System	338.40
Elapsed	1802.51

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