GENERAL INFO

Title: propisochlor_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369304
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: -1250.57521827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2748 -4.2102 0.4028 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7682 -144.6160 -116.6141 -1.3299 -4.8591 7.8922

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Energies

Energy Value Units
SCF Done: -1250.57521827 Eh
Zero-point correction 0.347450 Eh
Thermal correction to Energy 0.367858 Eh
Thermal correction to Enthalpy 0.368802 Eh
Thermal correction to Gibbs Free Energy 0.298579 Eh
Sum of electronic and zero-point Energies -1250.227768 Eh
Sum of electronic and thermal Energies -1250.207360 Eh
Sum of electronic and thermal Enthalpies -1250.206416 Eh
Sum of electronic and thermal Free Energies -1250.276639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2748 -4.2102 0.4028 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7682 -144.6160 -116.6141 -1.3299 -4.8591 7.8922

JOB |

Energies

Energy Value Units
SCF Done: -1250.57521827 Eh

Energy Value Units
HF -1250.5752183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2748 -4.2102 0.4028 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7682 -144.6160 -116.6141 -1.3299 -4.8591 7.8922

JOB |

Energies

Energy Value Units
SCF Done: -1250.57521827 Eh

Energy Value Units
HF -1250.5752183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2748 -4.2102 0.4028 5.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7682 -144.6160 -116.6141 -1.3299 -4.8591 7.8922

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1250.63118999 Eh

Energy Value Units
HF -1250.63119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1924 -4.2181 0.4218 5.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9659 -144.0183 -116.5618 -1.4709 -4.7509 7.6659

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