/test_calculations/T150 Mo02O07_0H

Title:	/test_calculations/T150 Mo02O07_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96926
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	423.150000 K
Pressure	98.692327 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

9
/test_calculations/T150 Mo02O07_0H
Mo	-0.313275	5.955687	2.566715
Mo	-0.867870	3.414188	5.052727
O	0.345437	2.183861	4.684566
O	-0.115864	4.740416	1.300892
O	-0.329055	5.117606	4.309636
O	-1.835302	6.812100	2.297271
O	-1.021965	3.578472	6.805198
O	1.026066	7.105655	2.483900
O	-2.416642	2.906575	4.372432

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:	619.39146596
COSMO surface volume:	1096.66188839

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-46.832330	eV
Kinetic Energy	78.194138	eV
Coulomb (Steric+OrbInt) Energy	-41.731820	eV
XC Energy	-63.223034	eV
Solvation	-7.446018	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-81.039073	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015771
Orthogonalized Fragments:	0.00006847824759
SCF:	0.00003726380992

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
2.55343644	-17.19474631	-13.78918156	22.040890

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
132.98155001	28.05310941	31.89364874	-106.73768779	-153.26485917	-26.24386221

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.555218	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
423.15	Entropy (cal.mol-1.K-1):	35.680196	32.435972	41.823515	109.945958
	Internal Energy (kcal.mol-1):	1.261332	1.261332	21.082854	23.605512
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	31.576283	37.537625
	G (kJ.mol-1 // kcal.mol-1)				-7911.5 // -1890.9

Timing

Factor
Cpu	935.24182100
System	8.16675800
Elapsed	955.11480498

Input file

Report data

Creative Commons License

This HTML file

Creative Commons License