/PBE/AsMo As00Mo02O07-2H

Title:	/PBE/AsMo As00Mo02O07-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94492
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo2O7
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)

11
/PBE/AsMo As00Mo02O07-2H
Mo	-1.054360	3.030045	-0.549489
O	-2.003589	4.366773	-0.015444
O	-1.898364	2.320477	-2.093759
O	0.727422	3.610903	-0.909729
O	2.351596	5.560994	-2.419777
O	3.543957	4.640595	0.072324
O	1.159573	6.430248	-0.049584
O	-1.007292	1.865234	0.719623
Mo	1.927248	5.092216	-0.814331
H	3.584832	4.877295	1.024957
H	-1.833818	1.345305	-2.193818

MOLECULAR INFO

Charge:	0
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	-54.0276	eV
Kinetic Energy	74.1722	eV
Coulomb (Steric+OrbInt) Energy	-43.1806	eV
XC Energy	-55.5974	eV
Solvation	-1.0358	eV
Total Bonding Energy	-79.6691	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015813
Orthogonalized Fragments:	0.00005211168673
SCF:	0.00004149776657

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
1.83482608	-4.14953062	0.51066466	4.56573866

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
12.33628300	12.16499024	15.38817704	-24.07703192	17.27958749	11.74074891

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.086150	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.089	31.522	44.074	118.684
	Internal Energy (kcal.mol-1):	0.889	0.889	31.601	33.378
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.910	40.872
	G (kJ.mol-1 // kcal.mol-1)				-7692.8 // -1838.6

Timing

Factor
Cpu	318.17
System	108.39
Elapsed	447.84

Report data

Creative Commons License

This HTML file

Creative Commons License