/Molybdenum/Mo2O7_0H Mo2O7_0H

Title:	/Molybdenum/Mo2O7_0H Mo2O7_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28779
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	Mo2O7
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)

9
/Molybdenum/Mo2O7_0H Mo2O7_0H
Mo	-0.313705	5.960207	2.571095
Mo	-0.863776	3.415124	5.055184
O	0.365104	2.181424	4.698162
O	-0.145747	4.722166	1.307701
O	-0.312001	5.145187	4.342208
O	-1.837489	6.835109	2.300455
O	-1.053442	3.549737	6.817421
O	1.039301	7.106217	2.440287
O	-2.406668	2.899158	4.340642

MOLECULAR INFO

Charge:

-2

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	-45.5338	eV
Kinetic Energy	-12.0678	eV
Coulomb (Steric+OrbInt) Energy	44.7967	eV
XC Energy	-58.6790	eV
Solvation	-7.5176	eV
Total Bonding Energy	-79.0014	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007562
Orthogonalized Fragments:	0.00006238402436
SCF:	0.00002066262052

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
132.90321669	28.17490553	32.01377433	-106.78126580	-152.27215138	-26.12195089

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.533801	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.069	31.412	30.152	104.634
	Internal Energy (kcal.mol-1):	0.889	0.889	17.171	18.948
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	27.300	33.262
	G (kJ.mol-1 // kcal.mol-1)				-7671.2 // -1833.5

Report data

Creative Commons License

This HTML file

Creative Commons License