/test_calculations/T100 Mo04O13_0H

Title:	/test_calculations/T100 Mo04O13_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96930
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	373.150000 K
Pressure	98.692327 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

17
/test_calculations/T100 Mo04O13_0H
Mo	0.896744	5.018181	3.164650
Mo	-0.732504	2.451542	7.420812
Mo	-1.160732	2.624611	3.950245
Mo	0.883819	5.377794	6.394801
O	-0.600755	1.010958	3.632287
O	0.297529	6.888030	7.026737
O	-0.250892	3.568045	2.530819
O	-0.288965	4.250578	7.590519
O	0.041227	4.114231	4.894989
O	2.406005	4.545728	2.429101
O	-1.675215	1.934551	8.794252
O	0.215670	6.335712	2.245180
O	0.716027	1.485095	7.313116
O	-1.729469	2.286522	5.859260
O	1.566319	6.016764	4.702565
O	-2.789171	2.753174	3.353935
O	2.383053	5.010961	7.191820

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)	1.95000	Å
Dielectric Constant (EPSL)	55.76000
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:	932.22356437
COSMO surface volume:	1895.81909354

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-98.939579	eV
Kinetic Energy	142.335653	eV
Coulomb (Steric+OrbInt) Energy	-75.163967	eV
XC Energy	-109.168850	eV
Solvation	-6.331712	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-147.268460	eV

Fit Test

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


Sum-of-Fragments:	0.00000000030564
Orthogonalized Fragments:	0.00012445848597
SCF:	0.00006189165130

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
-0.79401408	-14.57059776	-19.05632630	23.988453

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
161.74639906	-28.05155630	-9.25130201	-14.92482563	-198.22974037	-146.82157343

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.120328	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
373.15	Entropy (cal.mol-1.K-1):	37.048167	35.887274	83.295625	156.224792
	Internal Energy (kcal.mol-1):	1.112292	1.112292	40.965496	43.190074
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	66.453267	72.414609
	G (kJ.mol-1 // kcal.mol-1)				-14269.3 // -3410.5

Timing

Factor
Cpu	6487.06681500
System	29.19256200
Elapsed	6572.00253415

Input file

Report data

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