GENERAL INFO

Title: Phenoniu_Isomer_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479682
Program: Orca 6.0.0 - RELEASE
Author: Griffin, Loebsack
Formula: C9H9O3
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 H12 1.092649
C1 C2 1.457759
C1 H7 1.108018
C1 C6 1.531649
C2 C3 1.381903
C2 H8 1.087806
C3 C4 1.480943
C3 C19 1.594185
C3 C17 1.630220
C4 C5 1.332737
C4 H9 1.081975
C5 H10 1.082975
C5 C6 1.480977
C6 O11 1.199163
C13 O15 1.328081
C13 O14 1.196638
C13 C17 1.516036
O15 H16 0.969122
C17 C19 1.431471
C17 H18 1.081571
C19 H20 1.080655
C19 H21 1.083644

Total SCF energy

Value Units
Total Energy -574.05871295254281 Eh
Nuclear Repulsion 652.94396343366554 Eh
Electronic Energy -1227.00267576629767 Eh
One Electron Energy -2059.72574824655021 Eh
Two Electron Energy 832.72307248025243 Eh
Potential Energy -1145.90894330185847 Eh
Kinetic Energy 571.85023034931567 Eh
Virial Ratio 2.00386199477769

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.327410620 -0.874193571 -0.546782951
y 4.007628767 -1.987869787 2.019758980
z 3.741684737 -2.586672189 1.155012547
μ [Debye] 6.075084351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.05871295 Eh
Dispersion correction -0.04306346 Eh
Final Single Point Energy -574.1448602 Eh
Nuclear Repulsion 652.94396343 Eh
Zero point vibrational energy 0.16478761 Eh
Total enthalpy -573.96840704 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0135738 Eh
Rotational entropy 0.01457433 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04773004 Eh
Final Gibbs free energy -574.01613708 Eh

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