GENERAL INFO

Title: Chromafenozide_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344626
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1268.25773150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5267 0.6266 4.8820 8.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2791 -158.7655 -174.6215 24.8160 -8.1431 -6.7697

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Energies

Energy Value Units
SCF Done: -1268.25773150 Eh
Zero-point correction 0.496806 Eh
Thermal correction to Energy 0.525859 Eh
Thermal correction to Enthalpy 0.526803 Eh
Thermal correction to Gibbs Free Energy 0.435635 Eh
Sum of electronic and zero-point Energies -1267.760925 Eh
Sum of electronic and thermal Energies -1267.731872 Eh
Sum of electronic and thermal Enthalpies -1267.730928 Eh
Sum of electronic and thermal Free Energies -1267.822096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5267 0.6266 4.8820 8.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2791 -158.7655 -174.6215 24.8160 -8.1431 -6.7697

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Energies

Energy Value Units
SCF Done: -1268.25773150 Eh

Energy Value Units
HF -1268.2577315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5267 0.6266 4.8820 8.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2791 -158.7655 -174.6215 24.8160 -8.1431 -6.7697

JOB |

Energies

Energy Value Units
SCF Done: -1268.25773150 Eh

Energy Value Units
HF -1268.2577315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5267 0.6266 4.8820 8.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2791 -158.7655 -174.6215 24.8160 -8.1431 -6.7697

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1268.34138762 Eh

Energy Value Units
HF -1268.3413876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5031 0.5406 4.8679 8.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7829 -158.6867 -174.3841 23.8507 -8.1111 -6.6296

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