/PBE/PMo P00Mo02O07-2H

Title:	/PBE/PMo P00Mo02O07-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94541
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/PMo P00Mo02O07-2H
Mo	-1.058350	3.036284	-0.549411
O	-2.019205	4.364614	-0.014497
O	-1.894628	2.311728	-2.090853
O	0.718841	3.625850	-0.916653
O	2.356372	5.569006	-2.421605
O	3.539705	4.632396	0.069321
O	1.169598	6.440293	-0.048020
O	-0.996217	1.872501	0.720064
Mo	1.927285	5.099067	-0.817684
H	3.574413	4.851674	1.026388
H	-1.820611	1.336673	-2.186076

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	-54.0195	eV
Kinetic Energy	74.1334	eV
Coulomb (Steric+OrbInt) Energy	-43.1591	eV
XC Energy	-55.5901	eV
Solvation	-1.0346	eV
Total Bonding Energy	-79.6699	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015812
Orthogonalized Fragments:	0.00005210428907
SCF:	0.00004152799683

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
1.80898196	-4.17861088	0.51304624	4.58218519

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
12.28990909	11.81562052	15.33313172	-24.23848756	17.13791904	11.94857847

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.087505	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.089	31.527	42.979	117.594
	Internal Energy (kcal.mol-1):	0.889	0.889	31.608	33.385
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	34.886	40.848
	G (kJ.mol-1 // kcal.mol-1)				-7691.5 // -1838.3

Timing

Factor
Cpu	403.73
System	130.53
Elapsed	561.12

Report data

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