/test_calculations/T150 Mo04O13_0H

Title:	/test_calculations/T150 Mo04O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96925
Program:	AMS 2021.101
Author:	Junkers, Laura S.
Formula:	Mo4O13
Calculation type:	Geometry optimization Frequencies (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	423.150000 K
Pressure	98.692327 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

17
/test_calculations/T150 Mo04O13_0H
Mo	0.894393	5.022532	3.161827
Mo	-0.732911	2.447724	7.425413
Mo	-1.158446	2.623415	3.948611
Mo	0.886485	5.378464	6.393138
O	-0.594018	1.011210	3.628522
O	0.300131	6.886184	7.032754
O	-0.254303	3.572555	2.530437
O	-0.280834	4.245350	7.587237
O	0.040130	4.117458	4.892816
O	2.404975	4.548101	2.429179
O	-1.689490	1.944488	8.795062
O	0.214621	6.339804	2.240057
O	0.709119	1.469431	7.331588
O	-1.721348	2.285618	5.857974
O	1.560090	6.022276	4.700552
O	-2.789042	2.747289	3.355466
O	2.389138	5.010578	7.184452

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)	1.97800	Å
Dielectric Constant (EPSL)	44.30000
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
COSMO surface area:	934.13603333
COSMO surface volume:	1902.32121844

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-98.859025	eV
Kinetic Energy	141.961536	eV
Coulomb (Steric+OrbInt) Energy	-74.941039	eV
XC Energy	-109.102637	eV
Solvation	-6.295384	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-147.236546	eV

Fit Test

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


Sum-of-Fragments:	0.00000000030565
Orthogonalized Fragments:	0.00012437235474
SCF:	0.00006179676180

MOs / SFO gross populations

AllHomo/Lumo range:

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
-0.78388659	-14.57299874	-19.06418139	23.996152

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
161.85872863	-27.93595993	-9.05638554	-14.88982649	-198.30193119	-146.96890214

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.121257	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
423.15	Entropy (cal.mol-1.K-1):	37.669402	36.263780	91.252447	165.191904
	Internal Energy (kcal.mol-1):	1.261332	1.261332	44.365638	46.888296
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	69.565715	75.527056
	G (kJ.mol-1 // kcal.mol-1)				-14298.9 // -3417.5

Timing

Factor
Cpu	6903.05557600
System	32.93899200
Elapsed	7000.56851792

Input file

Report data

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