GENERAL INFO

Title: flutriafol_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432280
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15F2N3Si
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: -1272.53168085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5027 -0.3102 -0.0067 3.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745

JOB |

Energies

Energy Value Units
SCF Done: -1272.53168085 Eh
Zero-point correction 0.279487 Eh
Thermal correction to Energy 0.299811 Eh
Thermal correction to Enthalpy 0.300756 Eh
Thermal correction to Gibbs Free Energy 0.226372 Eh
Sum of electronic and zero-point Energies -1272.252194 Eh
Sum of electronic and thermal Energies -1272.231869 Eh
Sum of electronic and thermal Enthalpies -1272.230925 Eh
Sum of electronic and thermal Free Energies -1272.305309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5027 -0.3102 -0.0067 3.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745

JOB |

Energies

Energy Value Units
SCF Done: -1272.53168085 Eh

Energy Value Units
HF -1272.5316808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5027 -0.3102 -0.0067 3.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745

JOB |

Energies

Energy Value Units
SCF Done: -1272.53168085 Eh

Energy Value Units
HF -1272.5316808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5027 -0.3102 -0.0067 3.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3731 -141.8126 -128.7538 6.0329 8.0255 1.5745

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.60396408 Eh

Energy Value Units
HF -1272.6039641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5276 -0.1862 -0.0292 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3478 -141.0193 -128.4892 6.2507 7.8473 1.4794

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