GENERAL INFO

Title: ACE-H_W_2_A_0_c_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261522
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H11O3
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 C5 1.465284
C1 H2 1.097848
C1 H3 1.090412
C1 H4 1.087661
C5 C6 1.470771
C5 O10 1.276717
C6 H8 1.098666
C6 H7 1.089323
C6 H9 1.088546
O10 H11 0.970912
O12 H14 0.961278
O12 H13 0.960983
O15 H16 0.960960
O15 H17 0.960914

Total SCF energy

Value Units
Total Energy -346.61236901 Eh
Nuclear Repulsion 259.53035649 Eh
Electronic Energy -606.14272550 Eh
One Electron Energy -977.21995159 Eh
Two Electron Energy 371.07722609 Eh
Potential Energy -691.97415128 Eh
Kinetic Energy 345.36178227 Eh
Virial Ratio 2.00362109
Dispersion correction -0.017040823 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.48247 3.58511 0.10264
y 2.26734 -2.02335 0.24399
z -0.33171 -0.07916 -0.41087
μ [Debye] 1.24231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -346.61236901 Eh
Final Single Point Energy -346.63097302
Nuclear Repulsion 259.53035649 Eh
Zero point vibrational energy 0.14514487 Eh
Dispersion correction -0.017040823 Eh
Total enthalpy -346.47709178 Eh
Final Gibbs free energy -346.52005522 Eh

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