GENERAL INFO

Title: DEGDN_neut_C01_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313956
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H8N2O7
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.439915
O1 N4 1.388917
C2 C3 1.518207
C2 H15 1.090126
C2 H14 1.089690
C3 O5 1.414366
C3 H17 1.096220
C3 H16 1.088914
N4 O7 1.202804
N4 O6 1.191648
O5 C8 1.409324
C8 C9 1.520335
C8 H18 1.098336
C8 H19 1.091033
C9 O10 1.437241
C9 H21 1.090813
C9 H20 1.087842
O10 N11 1.394728
N11 O13 1.200982
N11 O12 1.190631

Total SCF energy

Value Units
Total Energy -793.50251209 Eh
Nuclear Repulsion 863.92829595 Eh
Electronic Energy -1657.43080804 Eh
One Electron Energy -2800.09222381 Eh
Two Electron Energy 1142.66141577 Eh
Potential Energy -1584.09449196 Eh
Kinetic Energy 790.59197987 Eh
Virial Ratio 2.00368146
Dispersion correction -0.031559645 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.53367 -5.02599 1.50768
y -6.69116 5.20038 -1.49077
z -5.88781 4.70396 -1.18385
μ [Debye] 6.17244

Quadrupole moment

NUC ELEC TOTAL
xx 1072.01397 -1132.25842 .67477
yy .70908 -0.20465 1262.93605
zz -1322.87737 0.55032 -0.29866
xy 0.77971 836.33720 -891.90319
xz -0.49 0.63 0.59
yz 899.04010 -905.34236 1
1/3 trace 421.104053
Anisotropy 1995.247141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -793.50251209 Eh
Final Single Point Energy -793.53604326
Nuclear Repulsion 863.92829595 Eh
Zero point vibrational energy 0.15482655 Eh
Dispersion correction -0.031559645 Eh
Total enthalpy -793.36571926 Eh
Final Gibbs free energy -793.41859929 Eh

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