GENERAL INFO

Title: DEGDN_neut_C04_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313953
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 1.439592
O1 N4 1.391220
C2 C3 1.521180
C2 H15 1.090327
C2 H14 1.089821
C3 O5 1.409966
C3 H17 1.098773
C3 H16 1.088952
N4 O7 1.201706
N4 O6 1.191089
O5 C8 1.415251
C8 C9 1.523974
C8 H19 1.095511
C8 H18 1.091877
C9 O10 1.440507
C9 H20 1.088946
C9 H21 1.088060
O10 N11 1.391919
N11 O13 1.201058
N11 O12 1.192230

Total SCF energy

Value Units
Total Energy -793.50180932 Eh
Nuclear Repulsion 844.80191068 Eh
Electronic Energy -1638.30372001 Eh
One Electron Energy -2761.59426233 Eh
Two Electron Energy 1123.29054232 Eh
Potential Energy -1584.14420788 Eh
Kinetic Energy 790.64239856 Eh
Virial Ratio 2.00361657
Dispersion correction -0.031256631 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.97095 -5.68276 1.28819
y 1.54473 -1.77227 -0.22754
z 3.80802 -3.20491 0.60311
μ [Debye] 3.66138

Quadrupole moment

NUC ELEC TOTAL
xx 289.74382 -343.47449 -0.29585
yy -0.21850 .92991 511.80162
zz -569.91737 -0.00619 -0.97303
xy -0.23060 2672.81385 -2744.86502
xz -0.95 0.07 -0.28
yz 160.36321 -161.89602 5
1/3 trace 170.17758
Anisotropy 4781.790274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -793.50180932 Eh
Final Single Point Energy -793.53495625
Nuclear Repulsion 844.80191068 Eh
Zero point vibrational energy 0.15482749 Eh
Dispersion correction -0.031256631 Eh
Total enthalpy -793.36508601 Eh
Final Gibbs free energy -793.41687447 Eh

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