GENERAL INFO

Title: Isomer_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479652
Program: Orca 6.0.0 - RELEASE
Author: Griffin, Loebsack
Formula: C9H12NO3
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 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.396123
C1 H7 1.084709
C1 C2 1.384316
C2 C3 1.394188
C2 H8 1.085546
C3 C4 1.396726
C3 C13 1.507824
C4 C5 1.386056
C4 H9 1.086715
C5 H10 1.082523
C5 C6 1.392801
C6 O11 1.349531
O11 H12 0.960927
C13 H14 1.093295
C13 C16 1.541325
C13 H15 1.090351
C16 N23 1.501186
C16 H17 1.088895
C16 C18 1.522194
C18 O24 1.204391
C18 O19 1.321079
O19 H20 0.969110
H21 N23 1.018824
H22 N23 1.029587
N23 H25 1.029643

Total SCF energy

Value Units
Total Energy -630.82343682044018 Eh
Nuclear Repulsion 791.06224842459676 Eh
Electronic Energy -1421.88568749472188 Eh
One Electron Energy -2411.71915942471833 Eh
Two Electron Energy 989.83347192999656 Eh
Potential Energy -1259.13320699626684 Eh
Kinetic Energy 628.30977017582654 Eh
Virial Ratio 2.00400068049859

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.406326258 -1.415336373 -1.821662631
y -0.604652497 0.872918726 0.268266228
z 0.948165311 -0.090414040 0.857751272
μ [Debye] 5.163141180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.82343682 Eh
Dispersion correction -0.05068304 Eh
Final Single Point Energy -630.87906096 Eh
Nuclear Repulsion 791.06224842 Eh
Zero point vibrational energy 0.21066346 Eh
Total enthalpy -630.65530519 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01594917 Eh
Rotational entropy 0.01494192 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.050612 Eh
Final Gibbs free energy -630.70591719 Eh

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