GENERAL INFO

Title: /Methyl_Optimizations 03_V_IV_OCH3_2_HOCH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330465
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C3H10O4V
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 2

Bond distances

Atom1 Atom2 Distance
V1 O3 1.784146
V1 O4 2.066024
V1 O2 1.581903
V1 O5 1.847305
O3 C14 1.394304
O4 C6 1.429347
O4 H18 0.974278
O5 C10 1.395997
C6 H7 1.091338
C6 H9 1.091146
C6 H8 1.087875
C10 H12 1.098500
C10 H13 1.097645
C10 H11 1.096182
C14 H15 1.096137
C14 H16 1.095606
C14 H17 1.095895

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 15.663817 -15.271627 0.392190
y -68.794818 67.814426 -0.980392
z -56.284470 55.996656 -0.287814
μ [Debye] 2.7818

Quadrupole moment

NUC ELEC TOTAL
xx 617.232606 -656.009037 -38.776431
yy 609.721524 -643.953163 -34.231639
zz 216.537183 -265.261651 -48.724469
xy -90.840632 87.210758 -3.629874
xz 96.288170 -94.779873 1.508297
yz -54.182462 53.591263 -0.591199
1/3 trace -40.577513
Anisotropy 14.568176

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 42
Occupied orbitals beta 41
Secondary orbitals alpha 280
Secondary orbitals beta 281
Number of basis functions 322

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1364.846420071 Eh
D3 Dispersion correction -0.008433257
Multiplicity (from alpha-beta) 2
<S^2> 0.761 (expected value: 0.750)

IR spectrum

Selected frequency :


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