/test_calculations/T200 Mo04O13_0H

Title:	/test_calculations/T200 Mo04O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96920
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	473.150000 K
Pressure	98.692327 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

17
/test_calculations/T200 Mo04O13_0H
Mo	0.897488	5.017875	3.164058
Mo	-0.730972	2.450105	7.421457
Mo	-1.160934	2.624635	3.949689
Mo	0.884217	5.378101	6.394768
O	-0.604745	1.010503	3.627582
O	0.292471	6.887699	7.023090
O	-0.251326	3.568651	2.530575
O	-0.287590	4.249142	7.590023
O	0.042546	4.113205	4.894800
O	2.406103	4.545120	2.427517
O	-1.676485	1.935568	8.794001
O	0.216228	6.336315	2.246069
O	0.717083	1.482572	7.317937
O	-1.726328	2.283723	5.859136
O	1.568214	6.014988	4.702621
O	-2.790203	2.757923	3.356724
O	2.382923	5.016351	7.195038

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)	2.01700	Å
Dielectric Constant (EPSL)	35.11000
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:	933.18322935
COSMO surface volume:	1898.80335643

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-98.930428	eV
Kinetic Energy	142.331693	eV
Coulomb (Steric+OrbInt) Energy	-75.182242	eV
XC Energy	-109.160038	eV
Solvation	-6.252118	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-147.193135	eV

Fit Test

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


Sum-of-Fragments:	0.00000000030563
Orthogonalized Fragments:	0.00013929648441
SCF:	0.00006424293593

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
-0.77653000	-14.57494354	-19.06615517	23.998901

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
161.85910332	-27.82547985	-8.96391625	-14.87330440	-198.37340896	-146.98579891

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.121163	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
473.15	Entropy (cal.mol-1.K-1):	38.227885	36.596360	99.453998	174.271968
	Internal Energy (kcal.mol-1):	1.410372	1.410372	47.921114	50.741851
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	72.025553	77.986894
	G (kJ.mol-1 // kcal.mol-1)				-14330.7 // -3425.1

Timing

Factor
Cpu	6346.40120000
System	29.10657500
Elapsed	6426.22374320

Input file

Report data

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