GENERAL INFO

Title: /Methyl_Optimizations 04_V_IV_2_OCH3_4_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330464
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C6H20O8V2
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 3

Bond distances

Atom1 Atom2 Distance
O1 H36 0.962848
O1 V13 2.171717
O1 C26 1.429183
O2 V13 1.837201
O2 C8 1.389789
O3 C4 1.407820
O3 V14 1.961564
O3 V13 1.983011
C4 H7 1.094247
C4 H5 1.092594
C4 H6 1.093625
C8 H10 1.099093
C8 H9 1.097418
C8 H11 1.098786
O12 V13 1.579585
V13 O30 1.961924
V14 O16 1.837106
V14 O17 1.579480
V14 O15 2.170804
V14 O30 1.983969
O15 H35 0.962859
O15 C22 1.429247
O16 C18 1.389909
C18 H20 1.097365
C18 H21 1.099084
C18 H19 1.098807
C22 H23 1.091740
C22 H24 1.089154
C22 H25 1.090193
C26 H27 1.090223
C26 H29 1.089078
C26 H28 1.091771
O30 C31 1.408014
C31 H34 1.094198
C31 H33 1.093651
C31 H32 1.092674

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -1.611259 1.592531 -0.018728
y 8.542093 -8.210248 0.331845
z -3.239327 1.604514 -1.634813
μ [Debye] 4.2403

Quadrupole moment

NUC ELEC TOTAL
xx 2420.032861 -2492.131267 -72.098407
yy 1202.826275 -1285.941319 -83.115043
zz 772.699134 -865.285488 -92.586354
xy -61.423763 49.209654 -12.214109
xz -49.943874 47.132828 -2.811046
yz 91.186206 -88.998384 2.187822
1/3 trace -82.599935
Anisotropy 28.302526

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 84
Occupied orbitals beta 82
Secondary orbitals alpha 560
Secondary orbitals beta 562
Number of basis functions 644

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -2729.771351417 Eh
D3 Dispersion correction -0.031831022
Multiplicity (from alpha-beta) 3
<S^2> 2.025 (expected value: 2.000)

IR spectrum

Selected frequency :


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