/PBE/Mo Mo03O10-2H

Title:	/PBE/Mo Mo03O10-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94800
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo3O10
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/Mo Mo03O10-2H
Mo	3.121984	2.023159	11.837508
Mo	4.710881	5.254985	11.420504
Mo	3.308248	8.373222	12.689981
O	4.929963	4.989383	9.722996
O	6.275589	5.577691	12.089859
O	1.614080	1.956736	12.685281
O	2.779046	1.958016	10.139874
O	3.556233	6.760657	11.656573
O	4.649694	8.610139	13.761073
O	1.887416	8.184893	13.661237
O	3.172241	9.939290	11.607808
O	4.000947	3.689497	12.261140
O	4.199370	0.500944	12.241552
H	4.015371	0.099907	13.119864
H	2.248434	10.200166	11.395797

MOLECULAR INFO

Charge:

0

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	-75.9699	eV
Kinetic Energy	-28.6508	eV
Coulomb (Steric+OrbInt) Energy	67.3256	eV
XC Energy	-70.5684	eV
Solvation	-1.3346	eV
Total Bonding Energy	-109.1981	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010852
Orthogonalized Fragments:	0.00004786382529
SCF:	0.00003113156234

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
-2.04768689	-0.22818018	1.12135272	2.34574502

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-32.43035662	-32.13900152	-17.98119426	17.24137562	-23.93538379	15.18898100

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.318958	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.239	34.548	71.356	150.143
	Internal Energy (kcal.mol-1):	0.889	0.889	40.985	42.763
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	53.349	59.311
	G (kJ.mol-1 // kcal.mol-1)				-10541.9 // -2519.6

Report data

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