GENERAL INFO

Title: DEGDN_neut_C05_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313952
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 1.439607
O1 N4 1.391222
C2 C3 1.521153
C2 H15 1.090330
C2 H14 1.089818
C3 O5 1.409981
C3 H17 1.098762
C3 H16 1.088962
N4 O7 1.201710
N4 O6 1.191092
O5 C8 1.415248
C8 C9 1.523939
C8 H19 1.095502
C8 H18 1.091875
C9 O10 1.440524
C9 H20 1.088971
C9 H21 1.088067
O10 N11 1.391915
N11 O13 1.201063
N11 O12 1.192233

Total SCF energy

Value Units
Total Energy -793.50184112 Eh
Nuclear Repulsion 844.41736005 Eh
Electronic Energy -1637.91920117 Eh
One Electron Energy -2760.82427587 Eh
Two Electron Energy 1122.90507470 Eh
Potential Energy -1584.14437487 Eh
Kinetic Energy 790.64253375 Eh
Virial Ratio 2.00361644
Dispersion correction -0.031252018 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.91282 -5.62957 1.28325
y 1.59518 -1.81256 -0.21738
z 3.86829 -3.25572 0.61257
μ [Debye] 3.65632

Quadrupole moment

NUC ELEC TOTAL
xx 289.62201 -343.44151 -0.30219
yy -0.22444 .92645 519.87865
zz -578.04926 0.00463 -0.97222
xy -0.23402 2667.81809 -2739.75172
xz -0.95 0.06 -0.29
yz 166.36687 -167.91624 3
1/3 trace 172.86808
Anisotropy 4773.854083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -793.50184112 Eh
Final Single Point Energy -793.53495624
Nuclear Repulsion 844.41736005 Eh
Zero point vibrational energy 0.15482539 Eh
Dispersion correction -0.031252018 Eh
Total enthalpy -793.36509651 Eh
Final Gibbs free energy -793.41688492 Eh

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