GENERAL INFO

Title: DEGDN_neut_C02_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313955
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 1.438886
O1 N4 1.392060
C2 C3 1.521798
C2 H14 1.090473
C2 H15 1.089965
C3 O5 1.408371
C3 H16 1.099561
C3 H17 1.088860
N4 O7 1.201774
N4 O6 1.190507
O5 C8 1.414681
C8 C9 1.518664
C8 H18 1.096789
C8 H19 1.091680
C9 O10 1.440667
C9 H21 1.089583
C9 H20 1.089099
O10 N11 1.387063
N11 O13 1.204056
N11 O12 1.191703

Total SCF energy

Value Units
Total Energy -793.50118630 Eh
Nuclear Repulsion 859.77116083 Eh
Electronic Energy -1653.27234713 Eh
One Electron Energy -2791.65484399 Eh
Two Electron Energy 1138.38249686 Eh
Potential Energy -1584.09060073 Eh
Kinetic Energy 790.58941443 Eh
Virial Ratio 2.00368304
Dispersion correction -0.031386000 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.34801 -9.31601 2.03200
y -2.80843 1.73304 -1.07539
z -1.49413 1.27283 -0.22130
μ [Debye] 5.87064

Quadrupole moment

NUC ELEC TOTAL
xx 478.31745 -533.55358 .23560
yy .48347 .84306 618.03354
zz -675.44904 0.87948 0.26306
xy -0.39663 2042.23692 -2106.90752
xz 0.41 -0.83 0.36
yz 32.29882 -34.18290 3
1/3 trace 206.1774
Anisotropy 3701.197457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -793.5011863 Eh
Final Single Point Energy -793.53450844
Nuclear Repulsion 859.77116083 Eh
Zero point vibrational energy 0.15479701 Eh
Dispersion correction -0.031386000 Eh
Total enthalpy -793.3640793 Eh
Final Gibbs free energy -793.41722064 Eh

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