GENERAL INFO

Title: /Methyl_Optimizations 10_V_IV_6_OCH3_12_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330459
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C14H44O20V6
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 0
Multiplicity 7

Bond distances

Atom1 Atom2 Distance
V1 O78 2.037985
V1 O12 1.978913
V1 O23 1.980033
V1 O16 1.943895
V1 O7 1.562108
V2 O22 1.972094
V2 O17 1.983536
V2 O13 1.989463
V2 O66 1.562820
V2 O15 1.975249
V3 O14 1.905473
V3 O8 1.569619
V3 O73 2.059717
V3 O20 1.972363
V3 O18 1.991706
V4 O21 1.964808
V4 O9 1.565089
V4 O15 1.961179
V4 O19 1.989328
V4 O17 1.998894
V5 O10 1.563555
V5 O13 1.997717
V5 O22 1.963510
V5 O18 1.981439
V5 O20 1.975660
V6 O21 1.969411
V6 O19 1.989277
V6 O11 1.564155
V6 O12 1.996868
V6 O23 1.959265
O12 C24 1.413771
O13 C67 1.414280
O14 C28 1.404024
O15 C29 1.407154
O16 C35 1.404417
O17 C36 1.413419
O18 C43 1.412352
O19 C44 1.412620
O20 C51 1.409556
O21 C52 1.409813
O22 C58 1.407030
O23 C59 1.406553
C24 H26 1.093609
C24 H27 1.092989
C24 H25 1.092628
C28 H32 1.095811
C28 H33 1.095548
C28 H30 1.093536
C29 H34 1.090010
C29 H31 1.093694
C29 H71 1.092583
C35 H39 1.094642
C35 H41 1.097069
C35 H37 1.096863
C36 H40 1.092821
C36 H42 1.094772
C36 H38 1.093552
C43 H49 1.092914
C43 H47 1.093027
C43 H45 1.094227
C44 H46 1.092896
C44 H50 1.094229
C44 H48 1.094367
C51 H72 1.091734
C51 H56 1.094324
C51 H53 1.091254
C52 H55 1.093744
C52 H57 1.092073
C52 H54 1.090210
C58 H60 1.089671
C58 H62 1.094022
C58 H64 1.091505
C59 H65 1.094603
C59 H63 1.091810
C59 H61 1.090634
C67 H68 1.094100
C67 H70 1.092861
C67 H69 1.093141
O73 H84 1.051091
O73 C74 1.416239
C74 H77 1.093194
C74 H75 1.089105
C74 H76 1.095299
O78 C79 1.418351
O78 H83 1.051447
C79 H82 1.092675
C79 H80 1.089817
C79 H81 1.091994

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -2.329884 3.516746 1.186862
y 40.342660 -40.858873 -0.516213
z 20.738956 -21.118328 -0.379372
μ [Debye] 3.4281

Quadrupole moment

NUC ELEC TOTAL
xx 10961.060100 -11193.888628 -232.828528
yy 9311.057161 -9568.158583 -257.101421
zz 3377.686482 -3574.395502 -196.709019
xy -86.415411 80.096718 -6.318692
xz -238.415765 233.764670 -4.651095
yz 282.486852 -290.464924 -7.978072
1/3 trace -228.879656
Anisotropy 56.090479

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 216
Occupied orbitals beta 210
Secondary orbitals alpha 1372
Secondary orbitals beta 1378
Number of basis functions 1588

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7726.858242275 Eh
D3 Dispersion correction -0.111889920
Multiplicity (from alpha-beta) 7
<S^2> 12.077 (expected value: 12.000)

IR spectrum

Selected frequency :


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