GENERAL INFO

Title: cyflufenamid_CONF253_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402598
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: -1531.96303787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4987 0.7894 -0.5646 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303787 Eh
Zero-point correction 0.339263 Eh
Thermal correction to Energy 0.365751 Eh
Thermal correction to Enthalpy 0.366696 Eh
Thermal correction to Gibbs Free Energy 0.277701 Eh
Sum of electronic and zero-point Energies -1531.623774 Eh
Sum of electronic and thermal Energies -1531.597286 Eh
Sum of electronic and thermal Enthalpies -1531.596342 Eh
Sum of electronic and thermal Free Energies -1531.685337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4987 0.7894 -0.5646 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303787 Eh

Energy Value Units
HF -1531.9630379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4987 0.7894 -0.5646 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324

JOB |

Energies

Energy Value Units
SCF Done: -1531.96303787 Eh

Energy Value Units
HF -1531.9630379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4987 0.7894 -0.5646 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1532.06405094 Eh

Energy Value Units
HF -1532.0640509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5677 0.6660 -0.6041 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8235 -168.0266 -169.1803 4.8084 4.9416 -1.6692

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