GENERAL INFO

Title: propisochlor_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369303
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: -1250.57521841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 -4.2095 0.4026 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7702 -144.6142 -116.6158 -1.3370 -4.8581 7.8926

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Energies

Energy Value Units
SCF Done: -1250.57521841 Eh
Zero-point correction 0.347447 Eh
Thermal correction to Energy 0.367858 Eh
Thermal correction to Enthalpy 0.368802 Eh
Thermal correction to Gibbs Free Energy 0.298571 Eh
Sum of electronic and zero-point Energies -1250.227771 Eh
Sum of electronic and thermal Energies -1250.207361 Eh
Sum of electronic and thermal Enthalpies -1250.206417 Eh
Sum of electronic and thermal Free Energies -1250.276647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 -4.2095 0.4026 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7702 -144.6142 -116.6158 -1.3370 -4.8581 7.8926

JOB |

Energies

Energy Value Units
SCF Done: -1250.57521841 Eh

Energy Value Units
HF -1250.5752184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 -4.2095 0.4026 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7702 -144.6142 -116.6158 -1.3370 -4.8581 7.8926

JOB |

Energies

Energy Value Units
SCF Done: -1250.57521841 Eh

Energy Value Units
HF -1250.5752184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 -4.2095 0.4026 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7702 -144.6142 -116.6158 -1.3370 -4.8581 7.8926

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1250.63119055 Eh

Energy Value Units
HF -1250.6311906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1932 -4.2174 0.4216 5.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9679 -144.0166 -116.5636 -1.4778 -4.7500 7.6664

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