Mo7O24_0H_BLYP

Title:	Mo7O24_0H_BLYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26189
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo7O24
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 LYP )
	Exchange only == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(2)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

31
Mo7O24_0H_BLYP
Mo	-2.024687	-1.774154	3.953643
Mo	2.153581	-1.660372	3.986621
Mo	0.101111	-3.697379	5.620169
Mo	0.000000	0.000000	6.410360
Mo	-2.153581	1.660372	3.986621
Mo	2.024687	1.774154	3.953643
Mo	-0.101111	3.697379	5.620169
O	-1.741937	-0.050032	5.645377
O	1.741937	0.050032	5.645377
O	0.051118	-1.808963	4.555008
O	1.786200	0.043755	3.036523
O	-1.776205	-3.176534	5.447236
O	-1.786200	-0.043755	3.036523
O	0.156964	-5.080550	4.500054
O	-3.886885	1.482810	4.356810
O	1.909723	2.800105	2.511291
O	-0.038562	1.412110	7.509040
O	1.776205	3.176534	5.447236
O	3.886885	-1.482810	4.356810
O	-1.909723	-2.800105	2.511291
O	-0.122081	4.391834	7.268840
O	-0.051118	1.808963	4.555008
O	-1.957721	3.054517	5.465193
O	-0.156964	5.080550	4.500054
O	-3.766952	-1.728028	4.329449
O	2.111089	-2.692076	2.544373
O	0.038562	-1.412110	7.509040
O	1.957721	-3.054517	5.465193
O	3.766952	1.728028	4.329449
O	-2.111089	2.692076	2.544373
O	0.122081	-4.391834	7.268840

MOLECULAR INFO

Charge:	-6
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	-169.7746	eV
Kinetic Energy	-94.7860	eV
Coulomb (Steric+OrbInt) Energy	246.2246	eV
XC Energy	-190.0259	eV
Solvation	-48.8553	eV
Total Bonding Energy	-257.2172	eV

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
277.14698288	3.29214019	-0.00000000	144.15170838	0.00000000	-421.29869125

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.005531	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.781	38.165	146.754	231.700
	Internal Energy (kcal.mol-1):	0.889	0.889	69.170	70.948
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	128.564	134.526
	G (kJ.mol-1 // kcal.mol-1)				-24807.4 // -5929.1

Timing

Factor
Cpu	4378.43
System	464.02
Elapsed	5018.40

Report data

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