GENERAL INFO

Title: flusilazole_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432293
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: -1272.53209828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 -1.0135 6.3470 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5439 -143.6388 -125.1562 7.1155 -6.0602 7.0058

JOB |

Energies

Energy Value Units
SCF Done: -1272.53209828 Eh
Zero-point correction 0.279715 Eh
Thermal correction to Energy 0.299862 Eh
Thermal correction to Enthalpy 0.300806 Eh
Thermal correction to Gibbs Free Energy 0.228249 Eh
Sum of electronic and zero-point Energies -1272.252383 Eh
Sum of electronic and thermal Energies -1272.232237 Eh
Sum of electronic and thermal Enthalpies -1272.231292 Eh
Sum of electronic and thermal Free Energies -1272.303849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 -1.0135 6.3470 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5439 -143.6388 -125.1562 7.1155 -6.0602 7.0058

JOB |

Energies

Energy Value Units
SCF Done: -1272.53209828 Eh

Energy Value Units
HF -1272.5320983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 -1.0135 6.3470 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5439 -143.6388 -125.1562 7.1155 -6.0602 7.0058

JOB |

Energies

Energy Value Units
SCF Done: -1272.53209828 Eh

Energy Value Units
HF -1272.5320983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 -1.0135 6.3470 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5439 -143.6388 -125.1562 7.1155 -6.0602 7.0058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.60436593 Eh

Energy Value Units
HF -1272.6043659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 -1.0762 6.1615 6.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6202 -143.1058 -124.8911 6.9480 -5.9596 7.0794

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