GENERAL INFO

Title: Benzyl_Isomer_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479674
Program: Orca 6.0.0 - RELEASE
Author: Griffin, Loebsack
Formula: C9H9O3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.354377
C1 H7 1.082033
C1 C6 1.420745
C2 C3 1.438608
C2 H8 1.082585
C3 C4 1.436758
C3 C19 1.364274
C4 C5 1.358615
C4 H9 1.084031
C5 H10 1.083815
C5 C6 1.415198
C6 O11 1.312305
O11 H12 0.965657
C13 O14 1.199192
C13 C17 1.523600
C13 O15 1.332512
O15 H16 0.967963
C17 C19 1.481257
C17 H20 1.098807
C17 H18 1.090386
C19 H21 1.088020

Total SCF energy

Value Units
Total Energy -574.09224368541686 Eh
Nuclear Repulsion 632.60454425480907 Eh
Electronic Energy -1206.69678651147274 Eh
One Electron Energy -2020.06954656147150 Eh
Two Electron Energy 813.37276004999876 Eh
Potential Energy -1145.92926196071949 Eh
Kinetic Energy 571.83701827530251 Eh
Virial Ratio 2.00394382549230

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.383426247 0.363143290 1.746569537
y -1.258719253 0.734156540 -0.524562713
z 0.711828394 -0.440777591 0.271050803
μ [Debye] 4.686250958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.09224369 Eh
Dispersion correction -0.04201417 Eh
Final Single Point Energy -574.22061209 Eh
Nuclear Repulsion 632.60454425 Eh
Zero point vibrational energy 0.16711244 Eh
Total enthalpy -574.04180015 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0138521 Eh
Rotational entropy 0.01475389 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04818791 Eh
Final Gibbs free energy -574.08998806 Eh

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