GENERAL INFO

Title: /Methyl_Optimizations 09_V_IV_5_OCH3_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330460
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C10H30O15V5
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 6

Bond distances

Atom1 Atom2 Distance
V1 O14 1.994492
V1 O6 1.563975
V1 O12 1.965121
V1 O11 1.994620
V1 O20 1.965074
V2 O14 1.992108
V2 O12 1.968170
V2 O7 1.564367
V2 O15 1.992557
V2 O17 1.959749
V3 O13 1.968898
V3 O18 1.977275
V3 O19 1.979675
V3 O8 1.562832
V3 O16 1.989169
V4 O17 1.977067
V4 O9 1.562842
V4 O15 1.989390
V4 O13 1.979622
V4 O19 1.968897
V5 O10 1.564379
V5 O20 1.967688
V5 O11 1.992167
V5 O18 1.960061
V5 O16 1.992874
O11 C21 1.411949
O12 C25 1.407322
O13 C26 1.403933
O14 C32 1.411893
O15 C36 1.411878
O16 C37 1.411776
O17 C44 1.406509
O18 C45 1.406554
O19 C51 1.403958
O20 C52 1.407224
C21 H24 1.093997
C21 H23 1.093622
C21 H22 1.093357
C25 H27 1.093592
C25 H29 1.090542
C25 H30 1.092324
C26 H28 1.094010
C26 H31 1.094069
C26 H59 1.092459
C32 H35 1.094041
C32 H34 1.093561
C32 H33 1.093422
C36 H42 1.093109
C36 H38 1.093413
C36 H40 1.093959
C37 H39 1.093415
C37 H41 1.093064
C37 H43 1.093947
C44 H60 1.092223
C44 H46 1.091511
C44 H49 1.093173
C45 H48 1.091582
C45 H50 1.093105
C45 H47 1.092219
C51 H55 1.094045
C51 H53 1.093998
C51 H57 1.092439
C52 H56 1.092363
C52 H58 1.090533
C52 H54 1.093604

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 2.931360 -2.921341 0.010019
y 7.330394 -7.412130 -0.081737
z 5.618574 -5.621148 -0.002574
μ [Debye] 0.2094

Quadrupole moment

NUC ELEC TOTAL
xx 5054.895120 -5242.297800 -187.402680
yy 4840.753422 -5030.176294 -189.422873
zz 2457.620515 -2601.806332 -144.185817
xy 17.839701 -17.632466 0.207236
xz 12.155627 -13.028019 -0.872392
yz 73.287471 -74.733887 -1.446415
1/3 trace -173.670457
Anisotropy 44.359589

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 165
Occupied orbitals beta 160
Secondary orbitals alpha 1015
Secondary orbitals beta 1020
Number of basis functions 1180

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6246.277262034 Eh
D3 Dispersion correction -0.079721850
Multiplicity (from alpha-beta) 6
<S^2> 8.812 (expected value: 8.750)

IR spectrum

Selected frequency :


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