GENERAL INFO

Title: C_13_R_1_13_R_1_13_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486835
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6N2
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
N1 H6 1.037987
N1 C2 1.233763
N1 H5 1.037943
C2 N3 1.223145
N3 H7 1.039540
N3 C4 1.533426
C4 H8 1.089775
C4 H9 1.085610
C4 H10 1.089825

Total SCF energy

Value Units
Total Energy -188.08797903 Eh
Nuclear Repulsion 120.05658083 Eh
Electronic Energy -308.14455986 Eh
One Electron Energy -475.43925965 Eh
Two Electron Energy 167.29469979 Eh
Potential Energy -374.84132837 Eh
Kinetic Energy 186.75334935 Eh
Virial Ratio 2.00714648

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.24775 3.41354 1.16580
y 0.78139 -0.93375 -0.15236
z 0.26415 -0.35383 -0.08968
μ [Debye] 2.99710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -188.08797903 Eh
Dispersion correction -0.00313517 Eh
Final Single Point Energy -188.07785404 Eh
Nuclear Repulsion 120.05658083 Eh
Zero point vibrational energy 0.08795673 Eh
Total enthalpy -187.98399429 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0034465 Eh
Rotational entropy 0.01132531 Eh
Translational entropy 0.01810181 Eh
Final entropy 0.03287363 Eh
Final Gibbs free energy -188.01686791 Eh

Report data Creative Commons License
This HTML file Creative Commons License