GENERAL INFO

Title: Frag_mz61_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320046
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C2H5O2
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 1.437906
C1 H2 1.094418
C1 H4 1.092507
C1 H3 1.092430
C5 O8 1.113396
O6 H9 0.962488
O6 H7 0.961869

Total SCF energy

Value Units
Total Energy -229.49255644 Eh
Nuclear Repulsion 130.38570633 Eh
Electronic Energy -359.87826277 Eh
One Electron Energy -562.04270581 Eh
Two Electron Energy 202.16444304 Eh
Potential Energy -458.13277446 Eh
Kinetic Energy 228.64021802 Eh
Virial Ratio 2.00372786
Dispersion correction -0.007915852 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.81675 1.87474 -0.94201
y 3.70819 -3.33539 0.37279
z 1.66349 -1.24261 0.42088
μ [Debye] 2.78845

Quadrupole moment

NUC ELEC TOTAL
xx 117.73210 -126.58425 .35751
yy -0.16020 .92007 154.76268
zz -163.51631 0.59516 -0.72014
xy -0.35664 21.49891 -36.60124
xz -0.71 -0.67 0.16
yz 33.83232 -30.66400 9
1/3 trace 51.466683
Anisotropy 168.13846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -229.49255644 Eh
Final Single Point Energy -229.53835035
Nuclear Repulsion 130.38570633 Eh
Zero point vibrational energy 0.06961033 Eh
Dispersion correction -0.007915852 Eh
Total enthalpy -229.42201305 Eh
Final Gibbs free energy -229.45478119 Eh

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