/PBE/AsMo As00Mo02O07-1H

Title:	/PBE/AsMo As00Mo02O07-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94493
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo2O7
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)

10
/PBE/AsMo As00Mo02O07-1H
Mo	-1.102957	3.071987	-0.562278
O	-2.136987	4.410398	-0.081443
O	-1.792278	2.288140	-1.979564
O	0.716941	3.708117	-0.991908
O	2.355119	5.677447	-2.421773
O	3.528563	4.564081	0.019519
O	1.191164	6.446854	0.021667
O	-1.018018	1.907551	0.755247
Mo	1.917307	5.132146	-0.835501
H	3.545457	4.686721	0.993221

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	-50.3487	eV
Kinetic Energy	76.4464	eV
Coulomb (Steric+OrbInt) Energy	-44.4463	eV
XC Energy	-59.4862	eV
Solvation	-2.6801	eV
Total Bonding Energy	-80.5149	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015793
Orthogonalized Fragments:	0.00005062145127
SCF:	0.00003842496546

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
6.70736616	-17.15771737	5.44959474	19.21130159

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
23.28873544	18.20082855	8.11928378	-50.66956257	27.17593500	27.38082713

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.817031	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.079	31.512	38.965	113.555
	Internal Energy (kcal.mol-1):	0.889	0.889	24.803	26.581
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	31.968	37.930
	G (kJ.mol-1 // kcal.mol-1)				-7796.5 // -1863.4

Timing

Factor
Cpu	297.33
System	106.89
Elapsed	424.76

Report data

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