Mo2O7_0H_BLYP

Title:	Mo2O7_0H_BLYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26208
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo2O7
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 LYP )
	Exchange only == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

9
Mo2O7_0H_BLYP
Mo	-0.309809	5.984330	2.537968
Mo	-0.872889	3.383833	5.077561
O	0.365562	2.136261	4.739931
O	-0.123662	4.783456	1.224772
O	-0.342332	5.099418	4.287649
O	-1.836872	6.880726	2.274005
O	-1.033128	3.582965	6.849348
O	1.061084	7.134128	2.475018
O	-2.436376	2.829212	4.406903

MOLECULAR INFO

Charge:	-2
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	-44.3142	eV
Kinetic Energy	-10.9692	eV
Coulomb (Steric+OrbInt) Energy	42.3242	eV
XC Energy	-55.9030	eV
Solvation	-7.4676	eV
Total Bonding Energy	-76.3298	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007615
Orthogonalized Fragments:	0.00004548358965
SCF:	0.00001772452711

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
134.32115155	27.57369900	32.04598178	-107.43080776	-152.18441624	-26.89034379

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.523173	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.069	31.506	37.019	111.594
	Internal Energy (kcal.mol-1):	0.889	0.889	17.573	19.351
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	29.589	35.550
	G (kJ.mol-1 // kcal.mol-1)				-7420.5 // -1773.5

Timing

Factor
Cpu	220.52
System	93.12
Elapsed	329.92

Report data

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