GENERAL INFO

Title: Isomer_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479656
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 C2 1.389955
C1 H7 1.084560
C1 C6 1.391597
C2 C3 1.393979
C2 H8 1.086954
C3 C4 1.399451
C3 C13 1.510082
C4 C5 1.380653
C4 H9 1.084250
C5 H10 1.082665
C5 C6 1.397011
C6 O11 1.349598
O11 H12 0.960901
C13 C16 1.535940
C13 H14 1.089882
C13 H15 1.092193
C16 H17 1.091741
C16 C18 1.528567
C16 N25 1.507935
C18 O20 1.346318
C18 O19 1.190465
O20 H21 0.968373
H22 N25 1.019236
H23 N25 1.032339
H24 N25 1.021529

Total SCF energy

Value Units
Total Energy -630.81477414358108 Eh
Nuclear Repulsion 806.92156985649194 Eh
Electronic Energy -1437.73634235877307 Eh
One Electron Energy -2443.40839955672755 Eh
Two Electron Energy 1005.67205719795447 Eh
Potential Energy -1259.12064468277595 Eh
Kinetic Energy 628.30587053919498 Eh
Virial Ratio 2.00399312456246

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.063082470 0.270612419 -1.792470051
y -2.132449901 -0.106736259 -2.239186160
z -6.236628475 4.212036464 -2.024592010
μ [Debye] 8.923802234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.81477414 Eh
Dispersion correction -0.05192655 Eh
Final Single Point Energy -630.87294208 Eh
Nuclear Repulsion 806.92156986 Eh
Zero point vibrational energy 0.21069948 Eh
Total enthalpy -630.64922289 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01581079 Eh
Rotational entropy 0.01487792 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.05040962 Eh
Final Gibbs free energy -630.6996325 Eh

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