/PBE/Mo Mo01O06-8H

Title:	/PBE/Mo Mo01O06-8H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94809
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H8MoO6
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 Mo01O06-8H
Mo	-0.966596	0.305827	-0.051800
O	-1.049542	0.348852	1.654880
O	1.030133	-0.370616	-0.413915
O	-2.750311	1.486743	-0.101530
O	-1.049977	0.998211	-2.196011
O	-1.523837	-1.250537	-0.486255
O	0.215610	2.226539	-0.105544
H	0.877645	2.473547	-0.785460
H	0.500297	2.658995	0.727869
H	-3.344992	1.381127	-0.877455
H	-1.423382	0.420112	-2.895273
H	-1.200843	1.920440	-2.492991
H	1.176388	-1.343293	-0.389413
H	1.747975	0.032234	0.124282
H	-3.325085	1.454229	0.696343

MOLECULAR INFO

Charge:

2

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	-52.1666	eV
Kinetic Energy	10.4706	eV
Coulomb (Steric+OrbInt) Energy	28.2874	eV
XC Energy	-49.0129	eV
Solvation	-9.3876	eV
Total Bonding Energy	-71.8090	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006685
Orthogonalized Fragments:	0.00003265757345
SCF:	0.00004774169873

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
-6.17356203	10.36598843	-6.72017921	13.81040887

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
15.78038233	-14.88350640	12.44200956	-4.76047715	-7.22059322	-11.01990518

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.706906	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.813	28.641	44.744	115.198
	Internal Energy (kcal.mol-1):	0.889	0.889	70.985	72.763
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	41.476	47.438
	G (kJ.mol-1 // kcal.mol-1)				-6765.3 // -1616.9

Report data

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