GENERAL INFO

Title: Isomer_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479657
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 1.393123
C1 H7 1.082531
C1 C2 1.385799
C2 C3 1.396818
C2 H8 1.086759
C3 C4 1.394469
C3 C13 1.508337
C4 C5 1.384397
C4 H9 1.085550
C5 C6 1.395929
C5 H10 1.084688
C6 O11 1.349389
O11 H12 0.960979
C13 H15 1.090365
C13 H14 1.093648
C13 C16 1.538758
C16 N25 1.507160
C16 C18 1.520985
C16 H17 1.089243
C18 O19 1.190212
C18 O20 1.348173
O20 H21 0.968591
H22 N25 1.030799
H23 N25 1.022054
H24 N25 1.019334

Total SCF energy

Value Units
Total Energy -630.81701341782730 Eh
Nuclear Repulsion 789.98791314683695 Eh
Electronic Energy -1420.80492626780779 Eh
One Electron Energy -2409.49585827481951 Eh
Two Electron Energy 988.69093200701184 Eh
Potential Energy -1259.12383150710639 Eh
Kinetic Energy 628.30681808927920 Eh
Virial Ratio 2.00399517442160

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.361823641 -1.707530662 -1.345707021
y -0.106412168 -0.482044458 -0.588456626
z 2.359625287 -0.413313484 1.946311804
μ [Debye] 6.197682395

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.81701342 Eh
Dispersion correction -0.0506631 Eh
Final Single Point Energy -630.87228049 Eh
Nuclear Repulsion 789.98791315 Eh
Zero point vibrational energy 0.21051011 Eh
Total enthalpy -630.6485475 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01625263 Eh
Rotational entropy 0.01494583 Eh
Translational entropy 0.0197209 Eh
Final entropy 0.05091936 Eh
Final Gibbs free energy -630.69946686 Eh

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