/test_calculations/T200 Mo02O07_0H

Title:	/test_calculations/T200 Mo02O07_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96921
Program:	AMS 2021.101
Author:	Junkers, Laura S.
Formula:	Mo2O7
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)

9
/test_calculations/T200 Mo02O07_0H
Mo	-0.313265	5.956092	2.565904
Mo	-0.868203	3.413405	5.052935
O	0.345035	2.182837	4.685498
O	-0.114833	4.742577	1.298634
O	-0.330309	5.116112	4.307766
O	-1.834951	6.813033	2.296337
O	-1.020695	3.580024	6.805348
O	1.026295	7.106029	2.485801
O	-2.417544	2.904449	4.375117

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:	619.01813414
COSMO surface volume:	1099.16843698

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-46.834291	eV
Kinetic Energy	78.203609	eV
Coulomb (Steric+OrbInt) Energy	-41.742580	eV
XC Energy	-63.221583	eV
Solvation	-7.397065	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-80.991923	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015771
Orthogonalized Fragments:	0.00006848663395
SCF:	0.00003727016922

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
2.55052417	-17.19860836	-13.79397702	22.046903

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
133.07734704	28.00717107	31.87628267	-106.78477218	-153.34321852	-26.29257486

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.554555	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
473.15	Entropy (cal.mol-1.K-1):	36.238680	32.774827	45.456796	114.464028
	Internal Energy (kcal.mol-1):	1.410372	1.410372	22.697048	25.517785
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	32.825028	38.786369
	G (kJ.mol-1 // kcal.mol-1)				-7930.4 // -1895.4

Timing

Factor
Cpu	928.68881700
System	7.61584200
Elapsed	947.08718801

Input file

Report data

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