GENERAL INFO

Title: flutriafol_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432275
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: -1272.52367058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 -0.9614 0.1294 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7704 -140.6782 -129.2919 4.3548 9.4063 3.3548

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Energies

Energy Value Units
SCF Done: -1272.52367058 Eh
Zero-point correction 0.279281 Eh
Thermal correction to Energy 0.299636 Eh
Thermal correction to Enthalpy 0.300580 Eh
Thermal correction to Gibbs Free Energy 0.226525 Eh
Sum of electronic and zero-point Energies -1272.244390 Eh
Sum of electronic and thermal Energies -1272.224035 Eh
Sum of electronic and thermal Enthalpies -1272.223091 Eh
Sum of electronic and thermal Free Energies -1272.297146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 -0.9614 0.1294 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7704 -140.6782 -129.2919 4.3548 9.4063 3.3548

JOB |

Energies

Energy Value Units
SCF Done: -1272.52367058 Eh

Energy Value Units
HF -1272.5236706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 -0.9614 0.1294 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7704 -140.6782 -129.2919 4.3548 9.4063 3.3548

JOB |

Energies

Energy Value Units
SCF Done: -1272.52367058 Eh

Energy Value Units
HF -1272.5236706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 -0.9614 0.1294 4.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7704 -140.6782 -129.2919 4.3548 9.4063 3.3548

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1272.59573234 Eh

Energy Value Units
HF -1272.5957323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0828 -0.8298 0.0983 4.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8098 -139.9119 -128.9921 4.5930 9.2304 3.2205

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