Mo2O7_2H_BP

Title:	Mo2O7_2H_BP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26273
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	H2Mo2O7
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

11
Mo2O7_2H_BP
Mo	-0.595781	5.791723	2.400133
Mo	-1.059325	3.013202	4.765519
O	0.326174	2.405884	5.930375
O	-1.685513	5.146133	1.218304
O	-0.658786	4.731509	4.003018
O	-0.955310	7.640229	2.718948
O	-2.506125	3.138325	5.715920
O	1.005392	5.700794	1.735696
O	-1.350981	1.861929	3.503700
H	0.990947	1.825376	5.496632
H	-1.890148	7.901931	2.563822

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	-52.7785	eV
Kinetic Energy	-12.7600	eV
Coulomb (Steric+OrbInt) Energy	40.0486	eV
XC Energy	-50.5860	eV
Solvation	-0.9929	eV
Total Bonding Energy	-77.0689	eV

Fit Test

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


Sum-of-Fragments:	0.00000000007628
Orthogonalized Fragments:	0.00004984456769
SCF:	0.00002595285714

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
-10.20405358	-16.07101504	12.48734381	18.15873947	11.99739426	-7.95468589

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.066047	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.089	31.575	44.780	119.444
	Internal Energy (kcal.mol-1):	0.889	0.889	31.398	33.175
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	35.228	41.190
	G (kJ.mol-1 // kcal.mol-1)				-7443.7 // -1779.1

Timing

Factor
Cpu	448.52
System	74.73
Elapsed	549.87

Report data

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