GENERAL INFO

Title: C_15_R_1_15_R_1_15_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486859
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10N2
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 H7 1.088481
C1 H8 1.085114
C1 N2 1.508895
C1 H9 1.088511
N2 C3 1.233900
N2 H10 1.032251
C3 N4 1.226249
N4 C5 1.509432
N4 C6 1.509431
C5 H13 1.086367
C5 H11 1.088836
C5 H12 1.088816
C6 H16 1.088758
C6 H14 1.086399
C6 H15 1.088733

Total SCF energy

Value Units
Total Energy -266.60114955 Eh
Nuclear Repulsion 241.00773413 Eh
Electronic Energy -507.60888368 Eh
One Electron Energy -816.22395128 Eh
Two Electron Energy 308.61506760 Eh
Potential Energy -531.22450188 Eh
Kinetic Energy 264.62335233 Eh
Virial Ratio 2.00747401

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.87044 1.34202 0.47158
y 0.42464 -0.54592 -0.12128
z -1.54531 1.92815 0.38284
μ [Debye] 1.57441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -266.60114955 Eh
Dispersion correction -0.0064499 Eh
Final Single Point Energy -266.58298712 Eh
Nuclear Repulsion 241.00773413 Eh
Zero point vibrational energy 0.14631329 Eh
Total enthalpy -266.42776631 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00900484 Eh
Rotational entropy 0.01286675 Eh
Translational entropy 0.01865991 Eh
Final entropy 0.0405315 Eh
Final Gibbs free energy -266.46829781 Eh

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