GENERAL INFO

Title: DMAP_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292171
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C7H10N2
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 N2 1.440567
C1 H10 1.094531
C1 H11 1.093107
C1 H12 1.086915
N2 C3 1.440441
N2 C4 1.362499
C3 H14 1.094828
C3 H15 1.092723
C3 H13 1.086907
C4 C5 1.404960
C4 C9 1.404917
C5 C6 1.381616
C5 H16 1.080369
C6 N7 1.326004
C6 H17 1.085317
N7 C8 1.325845
C8 C9 1.381590
C8 H18 1.085272
C9 H19 1.080228

Total SCF energy

Value Units
Total Energy -381.43662616 Eh
Nuclear Repulsion 434.78716240 Eh
Electronic Energy -816.22378856 Eh
One Electron Energy -1376.50989828 Eh
Two Electron Energy 560.28610972 Eh
Potential Energy -759.96187768 Eh
Kinetic Energy 378.52525152 Eh
Virial Ratio 2.00769136
Dispersion correction -0.010776429 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.67996 7.87315 -1.80681
y -0.60540 0.50096 -0.10444
z 0.89966 -0.74160 0.15806
μ [Debye] 4.61772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -381.43662616 Eh
Final Single Point Energy -381.41592762
Nuclear Repulsion 434.7871624 Eh
Zero point vibrational energy 0.15882567 Eh
Dispersion correction -0.010776429 Eh
Total enthalpy -381.24743651 Eh
Final Gibbs free energy -381.29025496 Eh

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