GENERAL INFO

Title: DissComp_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320047
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H9O2
Calculation type: Geometry optimization
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 1.481190
C1 H2 1.092965
C1 H3 1.091686
C1 H4 1.088246
C5 O6 1.291258
C5 O8 1.262133
O6 H7 0.968191
O8 H15 1.015286
C9 C12 1.333507
C9 H10 1.085282
C9 H11 1.085246
C12 H13 1.085599
C12 H14 1.085108

Total SCF energy

Value Units
Total Energy -308.22149990 Eh
Nuclear Repulsion 231.09975470 Eh
Electronic Energy -539.32125461 Eh
One Electron Energy -865.36833490 Eh
Two Electron Energy 326.04708029 Eh
Potential Energy -615.09713539 Eh
Kinetic Energy 306.87563549 Eh
Virial Ratio 2.00438570
Dispersion correction -0.016225289 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.65473 -2.20083 -1.54611
y -0.34488 0.50421 0.15934
z -0.37769 1.11194 0.73425
μ [Debye] 4.36935

Quadrupole moment

NUC ELEC TOTAL
xx 601.18948 -611.40342 .35321
yy -0.29903 .88647 129.56392
zz -151.80115 -0.12873 -0.95406
xy -0.27054 97.64291 -119.62747
xz -0.92 0.01 0.37
yz 91.64005 -91.62002 6
1/3 trace 42.98769
Anisotropy 244.75832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.2214999 Eh
Final Single Point Energy -308.24693418
Nuclear Repulsion 231.0997547 Eh
Zero point vibrational energy 0.127278 Eh
Dispersion correction -0.016225289 Eh
Total enthalpy -308.10070594 Eh
Final Gibbs free energy -308.14201088 Eh

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