/test_calculations/T25 Mo02O07_0H

Title:	/test_calculations/T25 Mo02O07_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96941
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	298.150000 K
Pressure	98.692327 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

9
/test_calculations/T25 Mo02O07_0H
Mo	-0.312951	5.954863	2.567981
Mo	-0.867782	3.415678	5.052440
O	0.344202	2.185413	4.679660
O	-0.113811	4.736588	1.305218
O	-0.328454	5.120570	4.312838
O	-1.836194	6.808399	2.296164
O	-1.020884	3.575047	6.805388
O	1.024738	7.106487	2.482497
O	-2.417333	2.911515	4.371151

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)	1.92500	Å
Dielectric Constant (EPSL)	78.85000
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:	618.62277086
COSMO surface volume:	1094.37298628

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-46.832727	eV
Kinetic Energy	78.197541	eV
Coulomb (Steric+OrbInt) Energy	-41.726274	eV
XC Energy	-63.228561	eV
Solvation	-7.527326	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-81.117356	eV

Fit Test

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


Sum-of-Fragments:	0.00000000015771
Orthogonalized Fragments:	0.00006846444163
SCF:	0.00003725570839

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
2.55735476	-17.18848120	-13.78132210	22.031085

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
132.82213006	28.10691802	31.92128490	-106.65468325	-153.13809459	-26.16744681

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.554776	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	33.941995	31.394306	31.582559	96.918859
	Internal Energy (kcal.mol-1):	0.888729	0.888729	17.393995	19.171454
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	26.938987	32.900329
	G (kJ.mol-1 // kcal.mol-1)				-7864.8 // -1879.7

Timing

Factor
Cpu	928.49584700
System	7.68183200
Elapsed	948.02582693

Input file

Report data

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