GENERAL INFO

Title: /Fragment/Carbanions 2_mono_HF_loss
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337094
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C3H3O2
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

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 H7 1.085752
C1 C3 1.325481
C1 H2 1.084754
C3 H8 1.087182
C3 C4 1.538849
C4 O5 1.248117
C4 O6 1.245132

Total SCF energy

Value Units
Total Energy -266.59683897 Eh
Nuclear Repulsion 151.93443327 Eh
Electronic Energy -418.53127224 Eh
One Electron Energy -672.68025424 Eh
Two Electron Energy 254.14898200 Eh
Potential Energy -531.99801563 Eh
Kinetic Energy 265.40117666 Eh
Virial Ratio 2.00450511

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.48183 -0.93569 0.54614
y -4.80187 3.20506 -1.59682
z -2.04077 1.55900 -0.48177
μ [Debye] 4.46098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -266.59683897 Eh
Final Single Point Energy -266.6056477
Nuclear Repulsion 151.93443327 Eh
Zero point vibrational energy 0.05445492 Eh
Total enthalpy -266.54543761 Eh
Final Gibbs free energy -266.57902208 Eh

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