GENERAL INFO

Title: ACE-H_W_0_A_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261531
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H7O
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 1.468743
C1 H3 1.099174
C1 H2 1.090797
C1 H4 1.087839
C5 C6 1.473065
C5 O10 1.273555
C6 H9 1.098020
C6 H8 1.091616
C6 H7 1.090029
O10 H11 0.972819

Total SCF energy

Value Units
Total Energy -193.62573147 Eh
Nuclear Repulsion 128.89296238 Eh
Electronic Energy -322.51869385 Eh
One Electron Energy -508.35261315 Eh
Two Electron Energy 185.83391930 Eh
Potential Energy -386.38173997 Eh
Kinetic Energy 192.75600849 Eh
Virial Ratio 2.00451204
Dispersion correction -0.011743162 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.15794 -2.38882 -0.23088
y 2.79263 -2.18182 0.61081
z 0.05125 -0.04341 0.00783
μ [Debye] 1.65989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -193.62573147 Eh
Final Single Point Energy -193.63747464
Nuclear Repulsion 128.89296238 Eh
Zero point vibrational energy 0.09706541 Eh
Dispersion correction -0.011743162 Eh
Total enthalpy -193.53407974 Eh
Final Gibbs free energy -193.56811464 Eh

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