Nb4O12_1H

Title:	Nb4O12_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30268
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HNb4O12
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)

17
Nb4O12_1H
Nb	-1.892380	0.028323	1.314752
Nb	0.147209	2.537288	-0.613407
Nb	0.120616	-2.528711	-0.578201
Nb	2.901296	-0.007459	-0.772162
O	-1.329300	1.574338	0.351366
O	-1.351842	-1.525304	0.350097
O	1.852631	1.614634	-0.366076
O	1.832243	-1.612058	-0.351783
O	-1.080335	0.022147	2.882307
O	-0.266270	2.608924	-2.360917
O	-0.286850	-2.655111	-2.324019
O	3.387292	-0.017499	-2.506045
O	-3.834181	0.038035	1.558039
O	0.286831	4.227112	-0.011753
O	0.245662	-4.198440	0.080164
O	4.403579	-0.012477	0.226985
H	-4.178541	0.032409	2.472953

MOLECULAR INFO

Charge:	-3
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	-81.6534	eV
Kinetic Energy	143.9965	eV
Coulomb (Steric+OrbInt) Energy	-80.6172	eV
XC Energy	-119.1590	eV
Solvation	-14.8993	eV
Total Bonding Energy	-152.3326	eV

Fit Test

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


Sum-of-Fragments:	0.00000000021710
Orthogonalized Fragments:	0.00011801810576
SCF:	0.00005491626796

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
6.64213952	-0.32042486	9.96277381	-39.90016978	0.79711723	33.25803026

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.206678	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.878	35.600	73.075	153.553
	Internal Energy (kcal.mol-1):	0.889	0.889	38.575	40.352
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	59.684	65.646
	G (kJ.mol-1 // kcal.mol-1)				-14718.1 // -3517.7

Timing

Factor
Cpu	4757.64
System	398.50
Elapsed	5193.45

Report data

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