GENERAL INFO

Title: /bicycle_references REF1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478908
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C6H10
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

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 H8 1.082996
C1 H7 1.085047
C1 C2 1.326253
C2 H9 1.088456
C2 C3 1.498016
C3 H10 1.092621
C3 H11 1.093950
C3 C4 1.538429
C4 H12 1.091579
C4 C5 1.497620
C4 H13 1.095136
C5 C6 1.326563
C5 H14 1.087422
C6 H16 1.085129
C6 H15 1.083015

Solvation input

CPCM Dielectric -0.00439614535840Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -234.58035942248682 Eh
Nuclear Repulsion 218.59497313237040 Eh
Electronic Energy -453.17094864292034 Eh
One Electron Energy -746.80319034632123 Eh
Two Electron Energy 293.63224170340089 Eh
Potential Energy -468.03798836983924 Eh
Kinetic Energy 233.45762894735245 Eh
Virial Ratio 2.00480914022899

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.440016769 0.308899428 -0.131117340
y 0.369490716 -0.463109805 -0.093619089
z 0.163793982 0.057796069 0.221590051
μ [Debye] 0.696371205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -234.58035942 Eh
Dispersion correction -0.0003257 Eh
Final Single Point Energy -234.58126229 Eh
CPCM Dielectric -0.00439615 Eh
Nuclear Repulsion 218.59497313 Eh
Zero point vibrational energy 0.14271993 Eh
Total enthalpy -234.43038456 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0075929 Eh
Rotational entropy 0.01286041 Eh
Translational entropy 0.0185927 Eh
Final entropy 0.03904601 Eh
Final Gibbs free energy -234.46943057 Eh

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