GENERAL INFO

Title: Benzyl_Isomer_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479678
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 C6 1.416190
C1 H7 1.083825
C1 C2 1.357842
C2 C3 1.437580
C2 H8 1.084040
C3 C4 1.438932
C3 C19 1.365950
C4 C5 1.354904
C4 H9 1.081700
C5 C6 1.419397
C5 H10 1.082029
C6 O11 1.312149
O11 H12 0.965624
C13 O14 1.191883
C13 C17 1.533473
C13 O15 1.341983
O15 H16 0.967911
C17 H18 1.084785
C17 H20 1.097146
C17 C19 1.478260
C19 H21 1.086845

Total SCF energy

Value Units
Total Energy -574.09080202240602 Eh
Nuclear Repulsion 633.51739981255128 Eh
Electronic Energy -1207.60820007788629 Eh
One Electron Energy -2021.77290006164526 Eh
Two Electron Energy 814.16469998375896 Eh
Potential Energy -1145.92253776477583 Eh
Kinetic Energy 571.83173574236991 Eh
Virial Ratio 2.00395057870844

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.245436490 0.238222774 1.483659264
y -1.374104842 -0.145704679 -1.519809521
z -2.515396269 1.599757626 -0.915638642
μ [Debye] 5.878899046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.09080202 Eh
Dispersion correction -0.04211112 Eh
Final Single Point Energy -574.21790622 Eh
Nuclear Repulsion 633.51739981 Eh
Zero point vibrational energy 0.16760498 Eh
Total enthalpy -574.03868364 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01379799 Eh
Rotational entropy 0.01476476 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04814467 Eh
Final Gibbs free energy -574.08682831 Eh

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