GENERAL INFO

Title: flusilazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432295
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: -1272.53166044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 -0.7451 -0.0094 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1260 -142.2711 -128.4736 3.8646 8.7293 4.1662

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Energies

Energy Value Units
SCF Done: -1272.53166044 Eh
Zero-point correction 0.279413 Eh
Thermal correction to Energy 0.299753 Eh
Thermal correction to Enthalpy 0.300698 Eh
Thermal correction to Gibbs Free Energy 0.226715 Eh
Sum of electronic and zero-point Energies -1272.252247 Eh
Sum of electronic and thermal Energies -1272.231907 Eh
Sum of electronic and thermal Enthalpies -1272.230963 Eh
Sum of electronic and thermal Free Energies -1272.304945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 -0.7451 -0.0094 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1259 -142.2711 -128.4736 3.8646 8.7293 4.1662

JOB |

Energies

Energy Value Units
SCF Done: -1272.53166044 Eh

Energy Value Units
HF -1272.5316604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 -0.7451 -0.0094 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1260 -142.2711 -128.4736 3.8646 8.7293 4.1662

JOB |

Energies

Energy Value Units
SCF Done: -1272.53166044 Eh

Energy Value Units
HF -1272.5316604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 -0.7451 -0.0094 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1260 -142.2711 -128.4736 3.8646 8.7293 4.1662

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.60397319 Eh

Energy Value Units
HF -1272.6039732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6235 -0.6132 -0.0328 3.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1784 -141.4261 -128.2191 4.1407 8.5305 3.9902

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