GENERAL INFO

Title: 1NG_neut_C02_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313963
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H7NO5
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
C1 C4 1.526328
C1 O9 1.439600
C1 H3 1.089606
C1 H2 1.088953
C4 C6 1.521283
C4 O13 1.412757
C4 H5 1.091032
C6 O15 1.426001
C6 H8 1.096297
C6 H7 1.094029
O9 N10 1.384078
N10 O11 1.204416
N10 O12 1.192603
O13 H14 0.962277
O15 H16 0.957629

Total SCF energy

Value Units
Total Energy -549.59376597 Eh
Nuclear Repulsion 495.82961865 Eh
Electronic Energy -1045.42338462 Eh
One Electron Energy -1735.12727150 Eh
Two Electron Energy 689.70388688 Eh
Potential Energy -1097.10428501 Eh
Kinetic Energy 547.51051904 Eh
Virial Ratio 2.00380494
Dispersion correction -0.022100677 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.09221 -1.34551 -0.25330
y 4.04014 -3.08713 0.95301
z -10.73406 8.82955 -1.90451
μ [Debye] 5.45128

Quadrupole moment

NUC ELEC TOTAL
xx 226.64173 -267.63716 -0.99049
yy -0.13719 -0.01093 240.25360
zz -279.50737 -0.13758 0.98906
xy 0.05322 854.98458 -890.24902
xz -0.00 -0.05 0.99
yz 110.64009 -110.88364 3
1/3 trace 80.084057
Anisotropy 1560.572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -549.59376597 Eh
Final Single Point Energy -549.62269594
Nuclear Repulsion 495.82961865 Eh
Zero point vibrational energy 0.12307417 Eh
Dispersion correction -0.022100677 Eh
Total enthalpy -549.48262142 Eh
Final Gibbs free energy -549.52652269 Eh

Report data Creative Commons License
This HTML file Creative Commons License