GENERAL INFO

Title: Toluene_n
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473941
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H8
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 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.393644
C1 H8 1.085337
C1 C2 1.388725
C2 H9 1.084233
C2 C3 1.389418
C3 C4 1.388860
C3 H10 1.083808
C4 C5 1.389332
C4 H11 1.084232
C5 C6 1.393055
C5 H12 1.085267
C6 C7 1.507712
C7 H14 1.091340
C7 H13 1.093494
C7 H15 1.091103

Total SCF energy

Value Units
Total Energy -271.77323930 Eh
Nuclear Repulsion 269.87914463 Eh
Electronic Energy -541.65238393 Eh
One Electron Energy -898.82217445 Eh
Two Electron Energy 357.16979052 Eh
Potential Energy -542.26864825 Eh
Kinetic Energy 270.49540895 Eh
Virial Ratio 2.00472404

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.56675 -0.54007 0.02668
y 3.46728 -3.32273 0.14455
z -0.03959 0.02621 -0.01338
μ [Debye] 0.37517

Quadrupole moment

NUC ELEC TOTAL
xx 199.51520 -228.36577 -28.85057
yy 418.21530 -446.82863 -28.61333
zz 5.94557 -40.17871 -34.23314
xy 36.33921 -36.29105 0.04817
xz 8.54825 -8.30654 0.24171
yz -0.92398 0.87469 -0.04929
1/3 trace -30.56568
Anisotropy 5.522212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -271.7732393 Eh
Dispersion correction -0.02788012 Eh
Final Single Point Energy -271.80111897 Eh
Nuclear Repulsion 269.87914463 Eh
Zero point vibrational energy 0.12896552 Eh
Total enthalpy -271.66501867 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00563481 Eh
Rotational entropy 0.01280999 Eh
Translational entropy 0.01875532 Eh
Final entropy 0.03720012 Eh
Final Gibbs free energy -271.70217943 Eh

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