GENERAL INFO

Title: ACE-H_W_1_A_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261529
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H9O2
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 1.475982
C1 H3 1.097224
C1 H2 1.090736
C1 H4 1.087472
C5 C6 1.480032
C5 O10 1.259512
C6 H9 1.096448
C6 H8 1.091420
C6 H7 1.087829
O10 H11 1.026229
O12 H13 0.962836
O12 H14 0.962758

Total SCF energy

Value Units
Total Energy -270.13927632 Eh
Nuclear Repulsion 189.44559217 Eh
Electronic Energy -459.58486849 Eh
One Electron Energy -733.24133007 Eh
Two Electron Energy 273.65646159 Eh
Potential Energy -539.11181954 Eh
Kinetic Energy 268.97254323 Eh
Virial Ratio 2.00433774
Dispersion correction -0.014125404 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.46233 -1.95791 -0.49557
y 2.60764 -2.22323 0.38441
z 0.13334 -0.12496 0.00838
μ [Debye] 1.59433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -270.13927632 Eh
Final Single Point Energy -270.15341184
Nuclear Repulsion 189.44559217 Eh
Zero point vibrational energy 0.12143413 Eh
Dispersion correction -0.014125404 Eh
Total enthalpy -270.02263575 Eh
Final Gibbs free energy -270.06375651 Eh

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