GENERAL INFO

Title: cyflufenamid_CONF262_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402597
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17F5N2O2
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: -1531.96303797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 0.7891 -0.5675 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6889 -168.7792 -170.0541 4.9939 5.3987 -1.9296

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303797 Eh
Zero-point correction 0.339264 Eh
Thermal correction to Energy 0.365750 Eh
Thermal correction to Enthalpy 0.366694 Eh
Thermal correction to Gibbs Free Energy 0.277716 Eh
Sum of electronic and zero-point Energies -1531.623774 Eh
Sum of electronic and thermal Energies -1531.597288 Eh
Sum of electronic and thermal Enthalpies -1531.596344 Eh
Sum of electronic and thermal Free Energies -1531.685322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 0.7891 -0.5675 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6889 -168.7792 -170.0541 4.9939 5.3988 -1.9296

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303797 Eh

Energy Value Units
HF -1531.963038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 0.7891 -0.5675 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6889 -168.7792 -170.0541 4.9939 5.3987 -1.9296

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303797 Eh

Energy Value Units
HF -1531.963038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 0.7891 -0.5675 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6889 -168.7792 -170.0540 4.9939 5.3987 -1.9296

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.06405158 Eh

Energy Value Units
HF -1532.0640516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5676 0.6655 -0.6069 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8217 -168.0249 -169.1775 4.8127 4.9295 -1.6663

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