GENERAL INFO

Title: Benzyl_Isomer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479676
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 1.421410
C1 C2 1.355933
C1 H7 1.084031
C2 C3 1.436998
C2 H8 1.082550
C3 C4 1.438646
C3 C19 1.364238
C4 C5 1.356948
C4 H9 1.084000
C5 C6 1.414497
C5 H10 1.081855
C6 O11 1.312368
O11 H12 0.965489
C13 O14 1.198972
C13 C17 1.524167
C13 O15 1.332646
O15 H16 0.967996
C17 C19 1.481175
C17 H20 1.099061
C17 H18 1.089895
C19 H21 1.087988

Total SCF energy

Value Units
Total Energy -574.09177183347936 Eh
Nuclear Repulsion 632.56717321986355 Eh
Electronic Energy -1206.65894525450358 Eh
One Electron Energy -2019.98393477904642 Eh
Two Electron Energy 813.32498952454273 Eh
Potential Energy -1145.92937610054173 Eh
Kinetic Energy 571.83760426706237 Eh
Virial Ratio 2.00394197154856

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.895596393 0.488848647 1.384445040
y -2.638121070 1.140716630 -1.497404440
z 0.518054758 -0.423781368 0.094273390
μ [Debye] 5.189126278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.09177183 Eh
Dispersion correction -0.04201082 Eh
Final Single Point Energy -574.2202348 Eh
Nuclear Repulsion 632.56717322 Eh
Zero point vibrational energy 0.16711707 Eh
Total enthalpy -574.04142173 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01381212 Eh
Rotational entropy 0.01475475 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.04814879 Eh
Final Gibbs free energy -574.08957052 Eh

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