GENERAL INFO

Title: butene_mecn_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305249
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C4H8
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 C2 1.328884
C1 H5 1.083036
C1 H6 1.082191
C2 C3 1.497547
C2 H7 1.086543
C3 C4 1.519719
C3 H9 1.095158
C3 H8 1.095083
C4 H10 1.090809
C4 H12 1.090781
C4 H11 1.089709

Solvation input

CPCM Dielectric -0.00296717Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -156.87939964 Eh
Nuclear Repulsion 119.07434319 Eh
Electronic Energy -275.95374283 Eh
One Electron Energy -445.34165600 Eh
Two Electron Energy 169.38791317 Eh
Potential Energy -312.44107996 Eh
Kinetic Energy 155.56168032 Eh
Virial Ratio 2.00847072
Dispersion correction -0.004463876 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.85366 1.68858 -0.16507
y -0.40247 0.57257 0.17010
z 0.71551 -0.73978 -0.02427
μ [Debye] 0.60564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -156.87939964 Eh
Final Single Point Energy -156.86990066
CPCM Dielectric -0.00296717 Eh
Nuclear Repulsion 119.07434319 Eh
Zero point vibrational energy 0.11140695 Eh
Dispersion correction -0.004463876 Eh
Total enthalpy -156.75250518 Eh
Final Gibbs free energy -156.7856114 Eh

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