GENERAL INFO

Title: Benzyl_Isomer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479675
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 C2 1.355855
C1 H7 1.083894
C1 C6 1.418894
C2 C3 1.439811
C2 H8 1.080356
C3 C4 1.441929
C3 C19 1.360200
C4 C5 1.353983
C4 H9 1.083992
C5 H10 1.081812
C5 C6 1.418186
C6 O11 1.311574
O11 H12 0.965678
C13 O15 1.330117
C13 O14 1.199323
C13 C17 1.536536
O15 H16 0.968480
C17 H20 1.093977
C17 H18 1.087010
C17 C19 1.487268
C19 H21 1.086800

Total SCF energy

Value Units
Total Energy -574.08710241980668 Eh
Nuclear Repulsion 664.97963571676553 Eh
Electronic Energy -1239.06673396091242 Eh
One Electron Energy -2084.60721174023638 Eh
Two Electron Energy 845.54047777932396 Eh
Potential Energy -1145.91946836063971 Eh
Kinetic Energy 571.83236594083303 Eh
Virial Ratio 2.00394300255332

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.500011137 1.153824108 0.653812971
y 1.848942486 -1.702224693 0.146717793
z 2.043489254 -1.357068099 0.686421155
μ [Debye] 2.438234240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.08710242 Eh
Dispersion correction -0.04323599 Eh
Final Single Point Energy -574.22046051 Eh
Nuclear Repulsion 664.97963572 Eh
Zero point vibrational energy 0.16789512 Eh
Total enthalpy -574.04107683 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0132347 Eh
Rotational entropy 0.01465779 Eh
Translational entropy 0.01958192 Eh
Final entropy 0.0474744 Eh
Final Gibbs free energy -574.08855124 Eh

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