GENERAL INFO

Title: ETN_neut_C009_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313932
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H6N4O12
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 C15 1.434544
O1 N2 1.401019
N2 O4 1.201632
N2 O3 1.185444
O5 C10 1.430363
O5 N6 1.421305
N6 O8 1.194817
N6 O7 1.185926
C9 C10 1.520611
C9 O11 1.427248
C9 H22 1.091812
C9 H21 1.087612
C10 C15 1.534198
C10 H25 1.088429
O11 N12 1.416069
N12 O14 1.194745
N12 O13 1.188122
C15 C16 1.525699
C15 H26 1.092525
C16 O17 1.428457
C16 H24 1.090945
C16 H23 1.086473
O17 N18 1.408573
N18 O20 1.198785
N18 O19 1.186157

Total SCF energy

Value Units
Total Energy -1277.90996679 Eh
Nuclear Repulsion 1832.33511442 Eh
Electronic Energy -3110.24508120 Eh
One Electron Energy -5392.77372139 Eh
Two Electron Energy 2282.52864019 Eh
Potential Energy -2551.42563577 Eh
Kinetic Energy 1273.51566899 Eh
Virial Ratio 2.00345053
Dispersion correction -0.047510853 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.07017 2.43987 -0.63030
y -2.79240 2.00562 -0.78678
z 9.17016 -6.83224 2.33792
μ [Debye] 6.47143

Quadrupole moment

NUC ELEC TOTAL
xx 1152.75021 -1238.71938 .06306
yy .96278 .26282 2743.92597
zz -2841.96901 0.87157 -0.18142
xy 0.45547 1058.74453 -1141.85071
xz -0.48 -0.20 0.85
yz 372.93865 -372.91479 6
1/3 trace 914.602537
Anisotropy 3382.459733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1277.90996679 Eh
Final Single Point Energy -1277.96022065
Nuclear Repulsion 1832.33511442 Eh
Zero point vibrational energy 0.16408213 Eh
Dispersion correction -0.047510853 Eh
Total enthalpy -1277.77386068 Eh
Final Gibbs free energy -1277.8396466 Eh

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