GENERAL INFO

Title: C_16_R_1_16_R_1_16_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486871
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2
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 2

Bond distances

Atom1 Atom2 Distance
C1 N2 1.502888
C1 H10 1.088535
C1 H8 1.086220
C1 H9 1.088543
N2 C4 1.230675
N2 C3 1.502476
C3 H13 1.086099
C3 H12 1.088440
C3 H11 1.088648
C4 N5 1.230670
N5 C7 1.502849
N5 C6 1.502624
C6 H15 1.088399
C6 H14 1.088559
C6 H16 1.086241
C7 H17 1.086167
C7 H18 1.088530
C7 H19 1.088487

Total SCF energy

Value Units
Total Energy -305.85197847 Eh
Nuclear Repulsion 315.39355898 Eh
Electronic Energy -621.24553744 Eh
One Electron Energy -1014.54331755 Eh
Two Electron Energy 393.29778011 Eh
Potential Energy -609.39767541 Eh
Kinetic Energy 303.54569694 Eh
Virial Ratio 2.00759781

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00103 0.00111 0.00008
y -0.00136 0.00024 -0.00111
z 0.00497 -0.00361 0.00136
μ [Debye] 0.00448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.85197847 Eh
Dispersion correction -0.00840089 Eh
Final Single Point Energy -305.83040302 Eh
Nuclear Repulsion 315.39355898 Eh
Zero point vibrational energy 0.17518486 Eh
Total enthalpy -305.64478826 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01179561 Eh
Rotational entropy 0.01331356 Eh
Translational entropy 0.01887358 Eh
Final entropy 0.04398275 Eh
Final Gibbs free energy -305.68877101 Eh

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