GENERAL INFO

Title: Chromafenozide_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344628
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

JOB |

Energies

Energy Value Units
SCF Done: -1268.25766330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6069 0.5161 4.8608 9.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3311 -159.0014 -174.8511 25.1300 -7.7302 -6.9980

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Energies

Energy Value Units
SCF Done: -1268.25766330 Eh
Zero-point correction 0.496634 Eh
Thermal correction to Energy 0.525822 Eh
Thermal correction to Enthalpy 0.526766 Eh
Thermal correction to Gibbs Free Energy 0.433553 Eh
Sum of electronic and zero-point Energies -1267.761029 Eh
Sum of electronic and thermal Energies -1267.731841 Eh
Sum of electronic and thermal Enthalpies -1267.730897 Eh
Sum of electronic and thermal Free Energies -1267.824110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6069 0.5161 4.8608 9.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3311 -159.0014 -174.8511 25.1300 -7.7302 -6.9980

JOB |

Energies

Energy Value Units
SCF Done: -1268.25766330 Eh

Energy Value Units
HF -1268.2576633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6069 0.5161 4.8608 9.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3311 -159.0014 -174.8511 25.1300 -7.7302 -6.9980

JOB |

Energies

Energy Value Units
SCF Done: -1268.25766330 Eh

Energy Value Units
HF -1268.2576633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6069 0.5161 4.8608 9.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3311 -159.0014 -174.8511 25.1300 -7.7302 -6.9980

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1268.34135183 Eh

Energy Value Units
HF -1268.3413518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5780 0.4332 4.8445 9.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8414 -158.9075 -174.6085 24.1503 -7.7241 -6.8413

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