/PBE/PMo P00Mo03O11-1H

Title:	/PBE/PMo P00Mo03O11-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94532
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo3O11
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)

15
/PBE/PMo P00Mo03O11-1H
Mo	3.897369	3.512144	7.165235
Mo	7.223192	3.960824	9.485853
Mo	4.775410	1.695333	9.749623
O	3.591484	2.812853	5.581540
O	8.575960	3.140659	8.701402
O	6.318248	2.430156	10.587924
O	3.598046	1.802129	11.060351
O	7.828393	4.653659	11.001767
O	2.526697	4.514281	7.618030
O	5.422831	3.254436	8.561085
O	6.884965	5.442602	8.507959
O	3.518025	1.904689	8.225253
O	5.180901	4.852702	6.572578
O	5.247733	0.015304	9.499003
H	5.851115	5.092995	7.298288

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	-78.1320	eV
Kinetic Energy	120.1451	eV
Coulomb (Steric+OrbInt) Energy	-52.3581	eV
XC Energy	-103.2566	eV
Solvation	-15.1368	eV
Total Bonding Energy	-128.7384	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024332
Orthogonalized Fragments:	0.00011320768113
SCF:	0.00005493931958

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
-78.55791579	-45.70999650	-127.03496807	156.20061788

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
139.48744930	-293.50929587	-796.51647739	478.52239876	-436.95876029	-618.00984807

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.192605	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.335	33.880	56.071	134.286
	Internal Energy (kcal.mol-1):	0.889	0.889	35.970	37.747
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.116	56.078
	G (kJ.mol-1 // kcal.mol-1)				-12428.5 // -2970.5

Timing

Factor
Cpu	1280.61
System	291.31
Elapsed	1645.06

Report data

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