GENERAL INFO

Title: /AAA AAA-H_tt_028_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304167
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.499339
N1 H21 1.037787
N1 H22 1.026393
N1 H2 1.017154
C3 C6 1.537587
C3 C5 1.520609
C3 H4 1.089975
C5 H7 1.091687
C5 H9 1.091605
C5 H8 1.089886
C6 N11 1.341093
C6 O10 1.222395
N11 C13 1.478808
N11 H12 1.007468
C13 C16 1.534293
C13 C15 1.520426
C13 H14 1.088941
C15 H19 1.090627
C15 H17 1.090437
C15 H18 1.087093
C16 N23 1.358502
C16 O20 1.217381
N23 C25 1.444960
N23 H24 1.007318
C25 C28 1.534373
C25 C27 1.526846
C25 H26 1.092203
C27 H29 1.091805
C27 H30 1.090395
C27 H31 1.089800
C28 O33 1.322091
C28 O32 1.213567
O33 H34 0.963998

Total SCF energy

Value Units
Total Energy -819.35252836 Eh
Nuclear Repulsion 1259.28700838 Eh
Electronic Energy -2078.63953674 Eh
One Electron Energy -3600.06665133 Eh
Two Electron Energy 1521.42711459 Eh
Potential Energy -1634.61263456 Eh
Kinetic Energy 815.26010621 Eh
Virial Ratio 2.00501977
Dispersion correction -0.064796991 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.40599 -3.36315 2.04283
y 1.12382 -2.35752 -1.23369
z 8.76014 -7.70548 1.05466
μ [Debye] 6.63184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35252836 Eh
Final Single Point Energy -819.42379957
Nuclear Repulsion 1259.28700838 Eh
Zero point vibrational energy 0.29428824 Eh
Dispersion correction -0.064796991 Eh
Total enthalpy -819.10661489 Eh
Final Gibbs free energy -819.16408541 Eh

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