GENERAL INFO

Title: aclonifen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375347
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9ClN2O3
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: -1258.25889050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3173 2.0526 0.0026 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2746 -118.2269 -105.0594 -29.1015 -0.0160 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1258.25889050 Eh
Zero-point correction 0.193077 Eh
Thermal correction to Energy 0.208476 Eh
Thermal correction to Enthalpy 0.209421 Eh
Thermal correction to Gibbs Free Energy 0.147888 Eh
Sum of electronic and zero-point Energies -1258.065814 Eh
Sum of electronic and thermal Energies -1258.050414 Eh
Sum of electronic and thermal Enthalpies -1258.049470 Eh
Sum of electronic and thermal Free Energies -1258.111002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3173 2.0526 0.0026 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2747 -118.2269 -105.0594 -29.1015 -0.0160 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1258.25889050 Eh

Energy Value Units
HF -1258.2588905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3173 2.0526 0.0026 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2746 -118.2269 -105.0594 -29.1015 -0.0160 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1258.25889050 Eh

Energy Value Units
HF -1258.2588905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3173 2.0526 0.0026 6.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2746 -118.2269 -105.0594 -29.1015 -0.0160 -0.0066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1258.32137046 Eh

Energy Value Units
HF -1258.3213705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1751 2.0793 0.0025 6.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3117 -117.6221 -104.7760 -28.1743 -0.0150 -0.0064

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