/PBE/Mo Mo01O06-6H

Title:	/PBE/Mo Mo01O06-6H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94811
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H6MoO6
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)

13
/PBE/Mo Mo01O06-6H
Mo	-1.029022	0.210344	0.070232
O	-0.933367	0.088270	1.796548
O	0.801564	-0.171961	-0.555373
O	-2.419820	1.574691	-0.052945
O	-1.113011	0.880053	-2.369847
O	-1.802489	-1.254540	-0.446298
O	0.252587	2.251941	0.132371
H	1.069816	2.147414	-0.396442
H	-0.212944	3.018285	-0.258314
H	-2.560761	1.853195	-0.981731
H	-1.584636	0.167175	-2.847994
H	-0.186386	0.783733	-2.672898
H	0.861160	-1.072885	-0.933483

MOLECULAR INFO

Charge:	0
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	-45.5943	eV
Kinetic Energy	66.3497	eV
Coulomb (Steric+OrbInt) Energy	-35.6829	eV
XC Energy	-59.8377	eV
Solvation	-1.2183	eV
Total Bonding Energy	-75.9835	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010751
Orthogonalized Fragments:	0.00004652538846
SCF:	0.00004493287075

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
3.34098934	3.48271413	-9.19164021	10.38160668

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.04081036	-1.55586065	6.84747254	5.81347218	-6.03809797	4.22733818

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.128039	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.783	28.557	37.640	107.980
	Internal Energy (kcal.mol-1):	0.889	0.889	55.763	57.541
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	36.811	42.772
	G (kJ.mol-1 // kcal.mol-1)				-7222.8 // -1726.3

Timing

Factor
Cpu	834.55
System	95.03
Elapsed	974.89

Report data

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