IR+RAMAN_(AsW9O33)2(VO)3

Title:	IR+RAMAN_(AsW9O33)2(VO)3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/88366
Program:	AMS 2021.101
Author:	Buils, Jordi
Formula:	As2O69V3W18
Calculation type:	Geometry optimization Frequencies (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	D(3H)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

92
IR+RAMAN_(AsW9O33)2(VO)3
W	-1.080024	-1.870656	-5.848374
W	-0.089954	-3.558459	-3.058028
O	4.482168	2.788978	-2.930384
O	-2.789029	-2.149021	5.000075
O	0.237025	-2.959368	1.301954
O	-0.466592	-3.489880	5.000075
O	-0.466592	-3.489880	-5.000075
O	-0.790973	-1.370005	-3.527972
O	-2.681401	1.274414	1.301954
O	-0.466592	3.489880	5.000075
O	-1.516698	0.000000	6.064412
O	-2.021627	-3.501560	2.773245
W	-0.089954	-3.558459	3.058028
O	3.255621	-1.340860	5.000075
O	-2.021627	-3.501560	-2.773245
O	2.444375	1.684954	1.301954
O	3.255621	-1.340860	-5.000075
W	-3.036739	-1.857132	-3.058028
O	3.255621	1.340860	-5.000075
W	3.126693	-1.701327	3.058028
O	-0.790973	-1.370005	3.527972
W	3.126693	1.701327	3.058028
O	4.482168	-2.788978	-2.930384
W	-0.089954	3.558459	3.058028
O	1.691887	-2.930435	-3.481929
W	-1.080024	-1.870656	5.848374
O	0.758349	1.313499	6.064412
W	3.126693	-1.701327	-3.058028
O	0.174242	5.276160	2.930384
W	-3.036739	1.857132	-3.058028
O	1.691887	-2.930435	3.481929
W	2.160048	-0.000000	5.848374
O	-2.789029	2.149021	5.000075
W	-1.080024	1.870656	5.848374
O	2.444375	-1.684954	1.301954
O	2.383276	4.127955	0.000000
O	1.691887	2.930435	3.481929
O	-1.433672	-2.483193	7.440912
W	-0.089954	3.558459	-3.058028
O	2.444375	-1.684954	-1.301954
W	-3.036739	1.857132	3.058028
O	-2.681401	-1.274414	-1.301954
W	3.126693	1.701327	-3.058028
O	1.581945	0.000000	-3.527972
W	-1.080024	1.870656	-5.848374
O	0.758349	-1.313499	6.064412
As	0.000000	0.000000	2.602482
O	1.581945	0.000000	3.527972
As	0.000000	0.000000	-2.602482
O	3.255621	1.340860	5.000075
V	1.577928	-2.733051	0.000000
O	0.174242	5.276160	-2.930384
V	1.577928	2.733051	0.000000
O	4.482168	-2.788978	2.930384
V	-3.155856	0.000000	0.000000
O	0.758349	-1.313499	-6.064412
O	4.043253	0.000000	2.773245
O	-2.681401	-1.274414	1.301954
O	-2.681401	1.274414	-1.301954
O	2.444375	1.684954	-1.301954
O	-2.789029	2.149021	-5.000075
O	-1.433672	2.483193	7.440912
O	-0.790973	1.370005	3.527972
O	0.237025	2.959368	1.301954
O	-2.789029	-2.149021	-5.000075
O	2.383276	-4.127955	0.000000
O	2.867344	-0.000000	7.440912
O	4.043253	0.000000	-2.773245
O	4.482168	2.788978	2.930384
O	-1.516698	0.000000	-6.064412
O	-2.021627	3.501560	2.773245
O	-0.790973	1.370005	-3.527972
O	-2.021627	3.501560	-2.773245
O	0.237025	-2.959368	-1.301954
O	-0.466592	3.489880	-5.000075
O	0.237025	2.959368	-1.301954
O	1.691887	2.930435	-3.481929
W	-3.036739	-1.857132	3.058028
O	-3.383775	-0.000000	3.481929
O	0.758349	1.313499	-6.064412
W	2.160048	-0.000000	-5.848374
O	2.867344	-0.000000	-7.440912
O	-1.433672	-2.483193	-7.440912
O	-1.433672	2.483193	-7.440912
O	-3.383775	-0.000000	-3.481929
O	-4.656409	2.487182	-2.930384
O	-4.656409	-2.487182	-2.930384
O	0.174242	-5.276160	-2.930384
O	-4.766552	0.000000	0.000000
O	0.174242	-5.276160	2.930384
O	-4.656409	-2.487182	2.930384
O	-4.656409	2.487182	2.930384

MOLECULAR INFO

Charge:	-9
Multiplicity:	1

Solvation input

Solvent name:	Water
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
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:	2742.66617450
COSMO surface volume:	9041.63363875

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-687.660327	eV
Kinetic Energy	743.695828	eV
Coulomb (Steric+OrbInt) Energy	-90.643573	eV
XC Energy	-691.422574	eV
Solvation	-78.334516	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-804.365170	eV

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
0.00000259	-0.00000000	-0.00000000	0.000000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
186.12922007	0.00000000	-0.00000000	186.12918662	-0.00000000	-372.25840670

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	6.431947	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	51.204784	41.698013	428.946743	521.849540
	Internal Energy (kcal.mol-1):	0.888729	0.888729	215.741744	217.519203
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.980671	2.980671	394.358413	400.319754
	G (kJ.mol-1 // kcal.mol-1)				-77347.8 // -18486.6

Timing

Factor
Cpu	671537.17645000
System	3253.98336100
Elapsed	692520.80244493

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

IR spectrum

Zero Point Energy

Thermochemistry

Timing

Input file