GENERAL INFO

Title: pyribencarb_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423793
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: -1548.45830055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 1.5421 0.3221 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409

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Energies

Energy Value Units
SCF Done: -1548.45830055 Eh
Zero-point correction 0.356713 Eh
Thermal correction to Energy 0.381433 Eh
Thermal correction to Enthalpy 0.382378 Eh
Thermal correction to Gibbs Free Energy 0.299101 Eh
Sum of electronic and zero-point Energies -1548.101588 Eh
Sum of electronic and thermal Energies -1548.076867 Eh
Sum of electronic and thermal Enthalpies -1548.075923 Eh
Sum of electronic and thermal Free Energies -1548.159199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 1.5421 0.3221 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409

JOB |

Energies

Energy Value Units
SCF Done: -1548.45830055 Eh

Energy Value Units
HF -1548.4583006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 1.5421 0.3221 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409

JOB |

Energies

Energy Value Units
SCF Done: -1548.45830055 Eh

Energy Value Units
HF -1548.4583006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 1.5421 0.3221 2.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1548.53738994 Eh

Energy Value Units
HF -1548.5373899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8293 1.6078 0.1947 2.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7119 -140.8649 -154.8063 -18.2042 11.3597 12.7162

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