GENERAL INFO

Title: flusilazole_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432288
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: -1272.52466697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 -1.2552 6.7952 6.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2168 -145.0327 -123.7814 6.9193 -5.4180 7.0217

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466697 Eh
Zero-point correction 0.279606 Eh
Thermal correction to Energy 0.299761 Eh
Thermal correction to Enthalpy 0.300705 Eh
Thermal correction to Gibbs Free Energy 0.228242 Eh
Sum of electronic and zero-point Energies -1272.245061 Eh
Sum of electronic and thermal Energies -1272.224906 Eh
Sum of electronic and thermal Enthalpies -1272.223962 Eh
Sum of electronic and thermal Free Energies -1272.296425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 -1.2552 6.7952 6.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2168 -145.0327 -123.7814 6.9193 -5.4180 7.0217

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466697 Eh

Energy Value Units
HF -1272.524667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 -1.2552 6.7952 6.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2168 -145.0327 -123.7814 6.9193 -5.4181 7.0217

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466697 Eh

Energy Value Units
HF -1272.524667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 -1.2552 6.7952 6.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2168 -145.0327 -123.7814 6.9193 -5.4181 7.0217

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.59666189 Eh

Energy Value Units
HF -1272.5966619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 -1.3183 6.6207 6.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2618 -144.4722 -123.5227 6.7655 -5.3581 7.1233

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