GENERAL INFO

Title: DIPy_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292147
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H17N3
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 1.469174
C1 H14 1.088835
C1 H15 1.088411
C1 H16 1.085548
N2 C3 1.469980
N2 C4 1.311275
C3 H18 1.089106
C3 H17 1.089078
C3 H19 1.085484
C4 N8 1.442343
C4 N5 1.311458
N5 C7 1.469942
N5 C6 1.468810
C6 H21 1.088875
C6 H22 1.088500
C6 H20 1.085338
C7 H25 1.089194
C7 H24 1.089138
C7 H23 1.085490
N8 C13 1.354435
N8 C9 1.354350
C9 C10 1.371564
C9 H26 1.081644
C10 C11 1.392248
C10 H27 1.081103
C11 C12 1.392419
C11 H28 1.082689
C12 C13 1.371532
C12 H29 1.081118
C13 H30 1.081584

Total SCF energy

Value Units
Total Energy -553.75458891 Eh
Nuclear Repulsion 851.63213800 Eh
Electronic Energy -1405.38672690 Eh
One Electron Energy -2406.45229080 Eh
Two Electron Energy 1001.06556390 Eh
Potential Energy -1103.25395371 Eh
Kinetic Energy 549.49936480 Eh
Virial Ratio 2.00774382
Dispersion correction -0.019868000 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -9.10251 9.24714 0.14462
y -1.83013 1.86082 0.03069
z -2.30083 2.33526 0.03443
μ [Debye] 0.38584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.75458891 Eh
Final Single Point Energy -553.72049302
Nuclear Repulsion 851.632138 Eh
Zero point vibrational energy 0.26082773 Eh
Dispersion correction -0.019868000 Eh
Total enthalpy -553.44490074 Eh
Final Gibbs free energy -553.49830803 Eh

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