/POMs Mo2O8H4-ISOMER

Title:	/POMs Mo2O8H4-ISOMER
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/195322
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-ISOMER
O	-5.019294	4.667094	4.555779
Mo	-6.153475	5.783217	3.857248
Mo	-3.174607	7.454159	2.401956
O	-2.458261	7.268312	3.975359
O	-3.754049	9.279241	2.168662
O	-5.350573	7.564348	3.624384
O	-1.883085	7.240911	1.272163
O	-4.391669	5.960388	1.996278
O	-7.386708	6.034636	5.040827
O	-7.001053	4.944656	2.348935
H	-3.265069	9.718969	1.440008
H	-7.980284	4.988003	2.406065
H	-3.950317	5.169738	1.618467
H	-5.540425	8.214692	4.333239

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	-61.0255	eV
Kinetic Energy	-3.4462	eV
Coulomb (Steric+OrbInt) Energy	37.9529	eV
XC Energy	-63.6078	eV
Solvation	-1.1586	eV
Dispersion Energy	-0.4400	eV
Total Bonding Energy	-91.7252	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007663
Orthogonalized Fragments:	0.00024073037320
SCF:	0.00028358340987

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
20.66009163	-37.61442121	8.13252303	26.09484615	-17.24013330	-46.75493778

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.699408	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.257	31.775	52.406	127.439
	Internal Energy (kcal.mol-1):	0.889	0.889	47.620	49.397
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.059	51.021
	G (kJ.mol-1 // kcal.mol-1)				-8800 // -2103.2

Timing

Factor
Cpu	555.28
System	33.54
Elapsed	597.69

Report data

Creative Commons License

This HTML file

Creative Commons License