GENERAL INFO

Title: pyribencarb_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423796
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClN3O3
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: -1548.45830058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 1.5434 0.3224 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369

JOB |

Energies

Energy Value Units
SCF Done: -1548.45830058 Eh
Zero-point correction 0.356719 Eh
Thermal correction to Energy 0.381435 Eh
Thermal correction to Enthalpy 0.382380 Eh
Thermal correction to Gibbs Free Energy 0.299138 Eh
Sum of electronic and zero-point Energies -1548.101582 Eh
Sum of electronic and thermal Energies -1548.076865 Eh
Sum of electronic and thermal Enthalpies -1548.075921 Eh
Sum of electronic and thermal Free Energies -1548.159163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 1.5434 0.3224 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369

JOB |

Energies

Energy Value Units
SCF Done: -1548.45830058 Eh

Energy Value Units
HF -1548.4583006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 1.5434 0.3224 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369

JOB |

Energies

Energy Value Units
SCF Done: -1548.45830058 Eh

Energy Value Units
HF -1548.4583006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 1.5434 0.3224 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1548.53738999 Eh

Energy Value Units
HF -1548.53739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 1.6090 0.1950 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7208 -140.8703 -154.8007 18.2110 -11.3646 12.7121

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