GENERAL INFO

Title: /Methyl_Optimizations 01_V_V_OCH3_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330467
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C3H9O4V
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 1

Bond distances

Atom1 Atom2 Distance
V1 O4 1.754839
V1 O5 1.754486
V1 O3 1.754211
V1 O2 1.563981
O3 C14 1.399928
O4 C6 1.400065
O5 C10 1.399990
C6 H9 1.095173
C6 H7 1.094485
C6 H8 1.094478
C10 H13 1.095150
C10 H11 1.094527
C10 H12 1.094442
C14 H15 1.095133
C14 H17 1.094485
C14 H16 1.094484

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1.249843 -1.261659 -0.011816
y -0.684657 0.684118 -0.000539
z -42.901929 43.158174 0.256245
μ [Debye] 0.6520

Quadrupole moment

NUC ELEC TOTAL
xx 565.927159 -603.385401 -37.458241
yy 567.259930 -604.677698 -37.417768
zz 134.910563 -182.561926 -47.651363
xy 4.312832 -4.205871 0.106961
xz 0.779919 -0.718445 0.061474
yz -1.400550 1.361075 -0.039475
1/3 trace -40.842457
Anisotropy 10.215882

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 41
Occupied orbitals beta 41
Secondary orbitals alpha 275
Secondary orbitals beta 275
Number of basis functions 316

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -1364.273603277 Eh
D3 Dispersion correction -0.008038332
Multiplicity (from alpha-beta) 1
<S^2> -0.000 (expected value: 0.000)

IR spectrum

Selected frequency :


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