Mo2O7_0H_BP

Title:	Mo2O7_0H_BP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26275
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo2O7
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

9
Mo2O7_0H_BP
Mo	-0.314257	5.960940	2.569342
Mo	-0.863963	3.413542	5.055904
O	0.367174	2.179862	4.703088
O	-0.147736	4.726403	1.301479
O	-0.314099	5.142694	4.339097
O	-1.836320	6.840764	2.300340
O	-1.054143	3.552711	6.818423
O	1.041620	7.105035	2.442401
O	-2.406700	2.892378	4.343082

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	-45.5059	eV
Kinetic Energy	-9.4804	eV
Coulomb (Steric+OrbInt) Energy	42.1433	eV
XC Energy	-58.5164	eV
Solvation	-7.5200	eV
Total Bonding Energy	-78.8794	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007588
Orthogonalized Fragments:	0.00004675913465
SCF:	0.00001846673178

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
132.99335559	28.13950883	31.99559055	-106.82723523	-152.29010417	-26.16612036

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.534357	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.069	31.417	34.854	109.341
	Internal Energy (kcal.mol-1):	0.889	0.889	17.771	19.549
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	29.264	35.226
	G (kJ.mol-1 // kcal.mol-1)				-7662.8 // -1831.5

Timing

Factor
Cpu	196.06
System	82.92
Elapsed	293.23

Report data

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