Mo1O4_1H_BP

Title:	Mo1O4_1H_BP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26277
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMoO4
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)

6
Mo1O4_1H_BP
Mo	0.209688	1.179604	2.760307
O	1.357627	-0.168365	2.609909
O	-0.678905	1.331597	1.227313
O	1.143109	2.853108	3.200339
O	-0.934432	0.851407	4.078451
H	1.917881	3.027479	2.626585

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	-25.9468	eV
Kinetic Energy	1.1117	eV
Coulomb (Steric+OrbInt) Energy	16.3646	eV
XC Energy	-35.2643	eV
Solvation	-2.7334	eV
Total Bonding Energy	-46.4681	eV

Fit Test

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


Sum-of-Fragments:	0.00000000004348
Orthogonalized Fragments:	0.00003228192000
SCF:	0.00001511816339

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
17.98107470	8.73689513	4.27982705	15.14078659	-11.22759014	-33.12186130

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.543050	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.172	26.456	13.168	80.797
	Internal Energy (kcal.mol-1):	0.889	0.889	14.940	16.718
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	14.264	20.226
	G (kJ.mol-1 // kcal.mol-1)				-4511.9 // -1078.4

Timing

Factor
Cpu	59.15
System	30.83
Elapsed	94.33

Report data

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