GENERAL INFO

Title: penoxsulam_CONF147_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431095
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14F5N5O5S
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: -2165.91167850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4751 -3.5237 10.7161 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7735 -210.5879 -180.2143 1.4192 -14.9084 3.1177

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Energies

Energy Value Units
SCF Done: -2165.91167850 Eh
Zero-point correction 0.316165 Eh
Thermal correction to Energy 0.345240 Eh
Thermal correction to Enthalpy 0.346185 Eh
Thermal correction to Gibbs Free Energy 0.253475 Eh
Sum of electronic and zero-point Energies -2165.595514 Eh
Sum of electronic and thermal Energies -2165.566438 Eh
Sum of electronic and thermal Enthalpies -2165.565494 Eh
Sum of electronic and thermal Free Energies -2165.658204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4751 -3.5237 10.7161 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7735 -210.5879 -180.2143 1.4192 -14.9084 3.1177

JOB |

Energies

Energy Value Units
SCF Done: -2165.91167850 Eh

Energy Value Units
HF -2165.9116785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4751 -3.5237 10.7161 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7735 -210.5879 -180.2143 1.4192 -14.9084 3.1177

JOB |

Energies

Energy Value Units
SCF Done: -2165.91167850 Eh

Energy Value Units
HF -2165.9116785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4751 -3.5237 10.7161 14.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7735 -210.5879 -180.2143 1.4192 -14.9084 3.1177

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2166.08437178 Eh

Energy Value Units
HF -2166.0843718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2937 -3.2649 10.2431 13.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4027 -207.8539 -179.2991 1.5891 -14.3688 3.0646

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