GENERAL INFO

Title: florpyrauxifen_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378116
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.84563853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2224 -3.2485 1.7984 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4106 -134.1824 -131.5549 16.6591 2.5639 4.7278

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Energies

Energy Value Units
SCF Done: -1955.84563853 Eh
Zero-point correction 0.195581 Eh
Thermal correction to Energy 0.215352 Eh
Thermal correction to Enthalpy 0.216296 Eh
Thermal correction to Gibbs Free Energy 0.145999 Eh
Sum of electronic and zero-point Energies -1955.650057 Eh
Sum of electronic and thermal Energies -1955.630286 Eh
Sum of electronic and thermal Enthalpies -1955.629342 Eh
Sum of electronic and thermal Free Energies -1955.699640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2224 -3.2485 1.7984 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4106 -134.1824 -131.5549 16.6591 2.5639 4.7278

JOB |

Energies

Energy Value Units
SCF Done: -1955.84563853 Eh

Energy Value Units
HF -1955.8456385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2224 -3.2485 1.7984 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4106 -134.1824 -131.5549 16.6591 2.5639 4.7278

JOB |

Energies

Energy Value Units
SCF Done: -1955.84563853 Eh

Energy Value Units
HF -1955.8456385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2224 -3.2485 1.7984 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4106 -134.1824 -131.5549 16.6591 2.5639 4.7278

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1955.92730724 Eh

Energy Value Units
HF -1955.9273072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1133 -3.5190 1.7799 5.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4125 -133.7300 -131.0100 16.0904 2.2001 4.8363

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