/PBE/Nb Nb01O05-4H

Title:	/PBE/Nb Nb01O05-4H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94630
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H4NbO5
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

10
/PBE/Nb Nb01O05-4H
Nb	1.929753	1.491029	3.119417
H	2.610756	0.168509	1.031567
H	4.392647	1.922516	2.749962
O	1.444084	2.375183	4.883403
O	3.789528	2.261313	3.440276
H	0.293272	0.269605	4.597779
H	1.124053	3.290364	4.765021
O	2.827959	0.080563	1.979534
O	1.055215	2.466736	1.931318
O	0.814283	-0.054858	3.837333

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	-33.8687	eV
Kinetic Energy	58.4828	eV
Coulomb (Steric+OrbInt) Energy	-32.8993	eV
XC Energy	-55.6993	eV
Solvation	-2.8109	eV
Total Bonding Energy	-66.7955	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007672
Orthogonalized Fragments:	0.00002579603770
SCF:	0.00002939475223

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-9.39544855	-6.15681310	-16.19379197	19.70836623

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
10.91443699	-16.37009426	-42.73972676	16.57632272	-21.01424231	-27.49075972

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.402309	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.419	27.740	30.331	99.490
	Internal Energy (kcal.mol-1):	0.889	0.889	37.118	38.895
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	28.735	34.696
	G (kJ.mol-1 // kcal.mol-1)				-6403.7 // -1530.5

Timing

Factor
Cpu	154.89
System	58.27
Elapsed	222.70

Report data

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