GENERAL INFO

Title: Isomer_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479651
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 H7 1.084521
C1 C2 1.390711
C1 C6 1.390893
C2 C3 1.392350
C2 H8 1.086316
C3 C4 1.398776
C3 C13 1.508029
C4 C5 1.379679
C4 H9 1.085730
C5 C6 1.398277
C5 H10 1.082644
C6 O11 1.349374
O11 H12 0.960977
C13 H14 1.093245
C13 H15 1.090494
C13 C16 1.541287
C16 N25 1.501170
C16 H17 1.088834
C16 C18 1.522061
C18 O20 1.320867
C18 O19 1.204536
O20 H21 0.969115
H22 N25 1.018791
H23 N25 1.029510
H24 N25 1.029842

Total SCF energy

Value Units
Total Energy -630.82350658133100 Eh
Nuclear Repulsion 791.06400121159879 Eh
Electronic Energy -1421.88750788131733 Eh
One Electron Energy -2411.71285151460552 Eh
Two Electron Energy 989.82534363328818 Eh
Potential Energy -1259.13267450780086 Eh
Kinetic Energy 628.30916792646997 Eh
Virial Ratio 2.00400175388680

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.278041729 -1.700303023 -1.422261294
y -0.226567253 -0.365036424 -0.591603677
z 1.336550251 -0.088619192 1.247931059
μ [Debye] 5.039016951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.82350658 Eh
Dispersion correction -0.05068458 Eh
Final Single Point Energy -630.87904186 Eh
Nuclear Repulsion 791.06400121 Eh
Zero point vibrational energy 0.21067086 Eh
Total enthalpy -630.65527676 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01596172 Eh
Rotational entropy 0.01494111 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.05062374 Eh
Final Gibbs free energy -630.7059005 Eh

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