GENERAL INFO

Title: propisochlor_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
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: -1250.57435325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8937 -3.5855 -0.9221 5.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6488 -145.8501 -115.1730 4.2029 5.2148 -0.5201

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Energies

Energy Value Units
SCF Done: -1250.57435325 Eh
Zero-point correction 0.347125 Eh
Thermal correction to Energy 0.367765 Eh
Thermal correction to Enthalpy 0.368709 Eh
Thermal correction to Gibbs Free Energy 0.297170 Eh
Sum of electronic and zero-point Energies -1250.227228 Eh
Sum of electronic and thermal Energies -1250.206589 Eh
Sum of electronic and thermal Enthalpies -1250.205644 Eh
Sum of electronic and thermal Free Energies -1250.277184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8937 -3.5855 -0.9221 5.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6488 -145.8501 -115.1730 4.2029 5.2148 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -1250.57435325 Eh

Energy Value Units
HF -1250.5743532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8937 -3.5855 -0.9221 5.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6488 -145.8501 -115.1730 4.2029 5.2148 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -1250.57435325 Eh

Energy Value Units
HF -1250.5743532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8937 -3.5855 -0.9221 5.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6488 -145.8501 -115.1730 4.2029 5.2148 -0.5201

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1250.63026333 Eh

Energy Value Units
HF -1250.6302633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8215 -3.6097 -0.8944 5.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8547 -145.1114 -115.2231 4.2807 5.1873 -0.5243

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