GENERAL INFO

Title: ACE_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261453
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C3H6O
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 0

Bond distances

Atom1 Atom2 Distance
C1 C5 1.513401
C1 H2 1.093104
C1 H3 1.093067
C1 H4 1.088043
C5 C6 1.513300
C5 O10 1.208131
C6 H8 1.093079
C6 H9 1.093060
C6 H7 1.088048

Total SCF energy

Value Units
Total Energy -193.29034735 Eh
Nuclear Repulsion 119.58571633 Eh
Electronic Energy -312.87606368 Eh
One Electron Energy -497.77149392 Eh
Two Electron Energy 184.89543024 Eh
Potential Energy -385.64708090 Eh
Kinetic Energy 192.35673355 Eh
Virial Ratio 2.00485355
Dispersion correction -0.010807055 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.90957 -2.99170 0.91787
y 3.22864 -2.47085 0.75780
z 0.14692 -0.11242 0.03450
μ [Debye] 3.02670

Quadrupole moment

NUC ELEC TOTAL
xx 109.06038 -128.83178 -0.77057
yy -0.63670 -0.02901 115.27068
zz -134.36883 -0.02753 -0.01221
xy 0.99955 11.12665 -29.18626
xz 0.63 -0.77 0.00
yz -16.05471 14.30186 6
1/3 trace 38.162633
Anisotropy 126.655671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -193.29034735 Eh
Final Single Point Energy -193.31011031
Nuclear Repulsion 119.58571633 Eh
Zero point vibrational energy 0.08421672 Eh
Dispersion correction -0.010807055 Eh
Total enthalpy -193.21072187 Eh
Final Gibbs free energy -193.24397179 Eh

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