GENERAL INFO

Title: RDX_neut_C0_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313869
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N6O6
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 N10 1.206899
O2 N11 1.207036
O3 N12 1.207004
O4 N10 1.206920
O5 N11 1.206898
O6 N12 1.207025
N7 C13 1.453759
N7 C14 1.453655
N7 N10 1.405128
N8 C13 1.453608
N8 C15 1.453488
N8 N11 1.404580
N9 C14 1.453300
N9 C15 1.453297
N9 N12 1.403761
C13 H17 1.091180
C13 H16 1.082551
C14 H18 1.091240
C14 H19 1.082578
C15 H20 1.091325
C15 H21 1.082582

Total SCF energy

Value Units
Total Energy -897.95809240 Eh
Nuclear Repulsion 1172.00396348 Eh
Electronic Energy -2069.96205589 Eh
One Electron Energy -3553.82418983 Eh
Two Electron Energy 1483.86213395 Eh
Potential Energy -1792.68220574 Eh
Kinetic Energy 894.72411334 Eh
Virial Ratio 2.00361450
Dispersion correction -0.042675277 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.21497 0.13934 -0.07563
y 0.27674 -0.18705 0.08969
z 8.59386 -5.71074 2.88312
μ [Debye] 7.33438

Quadrupole moment

NUC ELEC TOTAL
xx 959.16751 -1028.92121 -0.06826
yy -0.99716 .03193 973.07369
zz -1043.10629 -0.99739 0.06745
xy -0.02570 327.72303 -387.87499
xz -0.02 0.03 0.99
yz 1.49039 -1.51755 3
1/3 trace 324.357627
Anisotropy 1182.473751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -897.9580924 Eh
Final Single Point Energy -898.00325812
Nuclear Repulsion 1172.00396348 Eh
Zero point vibrational energy 0.14577806 Eh
Dispersion correction -0.042675277 Eh
Total enthalpy -897.84190699 Eh
Final Gibbs free energy -897.89342755 Eh

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