GENERAL INFO

Title: flusilazole_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432290
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -1.2548 6.7948 6.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2216 -145.0364 -123.7768 6.9184 -5.4110 7.0195

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466701 Eh
Zero-point correction 0.279608 Eh
Thermal correction to Energy 0.299761 Eh
Thermal correction to Enthalpy 0.300706 Eh
Thermal correction to Gibbs Free Energy 0.228256 Eh
Sum of electronic and zero-point Energies -1272.245059 Eh
Sum of electronic and thermal Energies -1272.224906 Eh
Sum of electronic and thermal Enthalpies -1272.223961 Eh
Sum of electronic and thermal Free Energies -1272.296411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -1.2548 6.7948 6.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2216 -145.0364 -123.7768 6.9184 -5.4110 7.0195

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466701 Eh

Energy Value Units
HF -1272.524667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -1.2548 6.7948 6.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2216 -145.0364 -123.7768 6.9184 -5.4110 7.0195

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466701 Eh

Energy Value Units
HF -1272.524667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -1.2548 6.7948 6.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2216 -145.0364 -123.7768 6.9184 -5.4110 7.0195

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.59666199 Eh

Energy Value Units
HF -1272.596662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 -1.3179 6.6202 6.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2664 -144.4758 -123.5183 6.7647 -5.3514 7.1213

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