/PBE/PMo P00Mo03O10-0H

Title:	/PBE/PMo P00Mo03O10-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94535
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo3O10
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)

13
/PBE/PMo P00Mo03O10-0H
Mo	2.691976	2.087457	12.317323
Mo	3.931315	5.195328	10.861731
Mo	4.329390	8.326173	12.831131
O	3.527497	5.737383	9.260638
O	5.579819	4.655141	10.832549
O	4.286837	1.360865	12.467814
O	2.044410	2.382835	13.927710
O	3.742548	6.604669	12.078365
O	3.545161	9.643206	11.964827
O	6.073847	8.509351	12.686021
O	3.874703	8.404552	14.530260
O	2.780309	3.788731	11.323649
O	1.628718	0.971683	11.464206

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	-70.4924	eV
Kinetic Energy	109.8373	eV
Coulomb (Steric+OrbInt) Energy	-61.6715	eV
XC Energy	-85.0961	eV
Solvation	-6.6141	eV
Total Bonding Energy	-114.0368	eV

Fit Test

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


Sum-of-Fragments:	0.00000000023131
Orthogonalized Fragments:	0.00007521353888
SCF:	0.00005066022734

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
-36.26976795	-50.13155724	-119.20704671	134.30930379

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
582.05084275	-240.82178194	-499.76234817	334.34759100	-700.75055651	-916.39843375

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.807113	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.226	34.556	42.776	121.557
	Internal Energy (kcal.mol-1):	0.889	0.889	25.317	27.094
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	39.095	45.057
	G (kJ.mol-1 // kcal.mol-1)				-11038.7 // -2638.3

Timing

Factor
Cpu	740.61
System	213.07
Elapsed	998.01

Report data

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