Mo2O7_1H_BLYP

Title:	Mo2O7_1H_BLYP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26207
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HMo2O7
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)

10
Mo2O7_1H_BLYP
Mo	-0.226126	5.985951	2.447934
Mo	-0.906953	3.422983	5.077381
O	-0.173797	1.634598	4.922029
O	0.607439	5.376391	0.994116
O	-0.031593	4.645246	3.927975
O	-1.936851	6.274569	2.044494
O	-0.651590	3.927460	6.739862
O	0.519799	7.531595	2.930672
O	-2.630342	3.414368	4.763602
H	-0.647229	1.059163	4.280588

MOLECULAR INFO

Charge:	-1
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	-47.7948	eV
Kinetic Energy	-12.7414	eV
Coulomb (Steric+OrbInt) Energy	39.5764	eV
XC Energy	-51.9782	eV
Solvation	-2.7073	eV
Total Bonding Energy	-75.6452	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007637
Orthogonalized Fragments:	0.00004620618228
SCF:	0.00002135185798

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
88.29418968	16.52457594	13.20653790	-113.88116030	-93.74843837	25.58697062

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.785431	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.079	31.610	36.294	110.982
	Internal Energy (kcal.mol-1):	0.889	0.889	23.731	25.508
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	30.679	36.641
	G (kJ.mol-1 // kcal.mol-1)				-7327.9 // -1751.4

Timing

Factor
Cpu	334.46
System	131.52
Elapsed	490.91

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