GENERAL INFO

Title: Chromafenozide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344627
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: -1268.25766091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6147 0.5076 4.8471 9.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2881 -159.0705 -174.8617 25.1745 -7.6749 -6.9924

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Energies

Energy Value Units
SCF Done: -1268.25766091 Eh
Zero-point correction 0.496637 Eh
Thermal correction to Energy 0.525824 Eh
Thermal correction to Enthalpy 0.526768 Eh
Thermal correction to Gibbs Free Energy 0.434036 Eh
Sum of electronic and zero-point Energies -1267.761024 Eh
Sum of electronic and thermal Energies -1267.731837 Eh
Sum of electronic and thermal Enthalpies -1267.730893 Eh
Sum of electronic and thermal Free Energies -1267.823625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6147 0.5076 4.8471 9.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2881 -159.0705 -174.8617 25.1745 -7.6749 -6.9924

JOB |

Energies

Energy Value Units
SCF Done: -1268.25766091 Eh

Energy Value Units
HF -1268.2576609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6147 0.5076 4.8471 9.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2881 -159.0705 -174.8617 25.1745 -7.6749 -6.9924

JOB |

Energies

Energy Value Units
SCF Done: -1268.25766091 Eh

Energy Value Units
HF -1268.2576609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6147 0.5076 4.8471 9.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2881 -159.0705 -174.8617 25.1745 -7.6749 -6.9924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.34134804 Eh

Energy Value Units
HF -1268.341348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5854 0.4248 4.8304 9.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8004 -158.9737 -174.6182 24.1939 -7.6686 -6.8367

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