Title: Acrolein
Browse item: https://iochem.udg.edu:8443/browse/handle/100/15
Program: TURBOMOLE 6.4
Author: Phung, Quan
Formula: C 3 H 4 O 1
Calculation type: Single point Excited state
Method(s): TDDFT (b3-lyp, gridsize:m3, RPA)

ATOM INFO

Atomic coordinates [Å]

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
O1 C4 1.220527
C2 C3 1.311753
C2 H8 1.083159
C2 H7 1.082271
C3 C4 1.510096
C3 H6 1.083759
C4 H5 1.103661

JOB |

Electrostatic moments

Charge

0.000000

Dipole moment

NUC ELEC TOTAL
x -0.000002 1.260866 1.260864
y -0.000004 0.282324 0.282321
z 0.000000 0.000000 0.000000
μ [Debye] 3.2842

Quadrupole moment

NUC ELEC TOTAL
xx 218.642487 -238.857713 -20.215226
yy 29.455779 -45.771853 -16.316074
zz 0.000000 -18.663206 -18.663206
xy 0.000038 -0.746807 -0.746769
xz 0.000000 0.000000 0.000000
yz 0.000000 0.000000 0.000000
1/3 trace -18.398168
Anisotropy 3.637799

Orbitals specifications

Serial 1
Label a
Occupied orbitals 15
Secondary orbitals 133
Number of basis functions 148

Final results

Total energy b3-lyp -191.8830116755 Eh

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS singlet -191.883012 0.00 0 0.0000
1a singlet -191.749324 3.64 29341 340.818 2.00E-05 0.00 0.00 -1.49E-02 1.49E-02
2a singlet -191.651023 6.31 50916 196.403 3.44E-01 -1.49 -7.32E-02 0.00 1.49
3a singlet -191.637381 6.68 53910 185.495 1.00E-04 0.00 0.00 -2.48E-02 2.48E-02
4a singlet -191.613933 7.32 59056 169.331 3.49E-04 0.00 0.00 -4.41E-02 4.41E-02
5a singlet -191.590482 7.96 64203 155.756 3.95E-02 -9.48E-02 -4.40E-01 0.00 4.50E-01
6a singlet -191.585185 8.10 65366 152.986 1.46E-02 8.56E-02 2.58E-01 0.00 2.71E-01
7a singlet -191.583201 8.16 65801 151.974 1.97E-03 0.00 0.00 9.94E-02 9.94E-02
8a singlet -191.577049 8.33 67151 148.918 1.76E-01 -7.14E-01 -5.94E-01 0.00 9.29E-01
9a singlet -191.563040 8.71 70226 142.398 7.00E-03 0.00 0.00 -1.81E-01 1.81E-01
10a singlet -191.559874 8.79 70920 141.003 1.12E-03 -6.71E-02 2.62E-02 0.00 7.21E-02

eVcm-1nm

Bandwidth:

min X:

max X:

Dominant contributions

1 singlet a∆E (eV): 3.64Osc. strength : 2.00E-05

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
15a -7.30 16a -2.02 97.9

2 singlet a∆E (eV): 6.31Osc. strength : 3.44E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -8.33 16a -2.02 92.6

3 singlet a∆E (eV): 6.68Osc. strength : 1.00E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
15a -7.30 17a 0.80 95.4

4 singlet a∆E (eV): 7.32Osc. strength : 3.49E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
13a -10.76 16a -2.02 97.0

5 singlet a∆E (eV): 7.96Osc. strength : 3.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
15a -7.30 18a 1.50 68.1
15a -7.30 19a 1.67 12.3
12a -11.02 16a -2.02 8.9
14a -8.33 17a 0.80 8.8

6 singlet a∆E (eV): 8.10Osc. strength : 1.46E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
15a -7.30 19a 1.67 80.8
15a -7.30 18a 1.50 17.4

7 singlet a∆E (eV): 8.16Osc. strength : 1.97E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
11a -11.74 16a -2.02 98.5

8 singlet a∆E (eV): 8.33Osc. strength : 1.76E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -8.33 17a 0.80 41.5
12a -11.02 16a -2.02 34.5
15a -7.30 18a 1.50 12.1
15a -7.30 19a 1.67 4.7

9 singlet a∆E (eV): 8.71Osc. strength : 7.00E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
14a -8.33 18a 1.50 87.6
14a -8.33 19a 1.67 11.6

10 singlet a∆E (eV): 8.79Osc. strength : 1.12E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
15a -7.30 20a 2.63 92.8



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