GENERAL INFO

Title: /Methyl_Optimizations O_Vacancy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330448
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H36O18V6
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 O8 1.902542
V1 O2 1.553543
V1 O6 1.922341
V1 O5 1.892456
V1 O46 1.923788
V3 O7 2.001560
V3 O4 1.570388
V3 O9 1.999570
V3 O6 2.035692
V3 O10 2.009931
O5 C12 1.414967
O5 V72 2.037368
O6 C16 1.414619
O7 C20 1.411661
O7 V72 1.999253
O8 C24 1.412398
O8 V37 2.033729
O9 C28 1.411771
O9 V37 1.997586
O10 C32 1.407919
O10 V36 1.958008
O11 V36 1.983597
C12 H13 1.090530
C12 H15 1.092907
C12 H14 1.092935
C16 H19 1.093117
C16 H18 1.093047
C16 H17 1.091698
C20 H22 1.093483
C20 H23 1.095095
C20 H21 1.093407
C24 H25 1.092400
C24 H27 1.092071
C24 H26 1.092399
C28 H30 1.094790
C28 H29 1.093479
C28 H31 1.093454
C32 H33 1.097105
C32 H35 1.093152
C32 H34 1.093404
V36 O44 1.937284
V36 O42 1.958771
V36 O41 1.936149
V37 O43 1.998361
V37 O38 1.569804
V37 O41 2.002480
V39 O45 2.002117
V39 O42 2.013124
V39 O40 1.570522
V39 O43 2.000260
V39 O46 2.034676
O41 C47 1.402520
O42 C51 1.408093
O43 C55 1.411001
O44 C59 1.402223
O44 V72 2.001442
O45 C63 1.411597
O45 V72 1.999829
O46 C67 1.414311
C47 H48 1.096851
C47 H49 1.092302
C47 H50 1.096314
C51 H52 1.093158
C51 H54 1.093388
C51 H53 1.097090
C55 H58 1.094742
C55 H57 1.093616
C55 H56 1.093599
C59 H62 1.096830
C59 H61 1.093523
C59 H60 1.093647
C63 H64 1.093458
C63 H65 1.095186
C63 H66 1.093407
C67 H70 1.091749
C67 H68 1.093053
C67 H69 1.093065
O71 V72 1.570066

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -10.422087 11.184986 0.762899
y -32.452606 32.458657 0.006051
z -56.475138 56.301195 -0.173943
μ [Debye] 1.9889

Quadrupole moment

NUC ELEC TOTAL
xx 4492.155408 -4673.107315 -180.951908
yy 4892.623957 -5101.470060 -208.846102
zz 4813.751393 -5023.132997 -209.381604
xy 32.199973 -35.155028 -2.955055
xz 83.943453 -92.416438 -8.472985
yz -83.629046 81.782163 -1.846883
1/3 trace -199.726538
Anisotropy 32.328233

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 198
Occupied orbitals beta 192
Secondary orbitals alpha 1218
Secondary orbitals beta 1224
Number of basis functions 1416

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7495.530635540 Eh
D3 Dispersion correction -0.115258110
Multiplicity (from alpha-beta) 7
<S^2> 12.068 (expected value: 12.000)

IR spectrum

Selected frequency :


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