GENERAL INFO

Title: flutriafol_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432274
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: -1272.52466708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -1.2566 6.7946 6.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2195 -145.0420 -123.7705 -6.9163 5.4108 7.0187

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Energies

Energy Value Units
SCF Done: -1272.52466708 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 0.228255 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 -1272.296412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -1.2566 6.7946 6.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2196 -145.0420 -123.7706 -6.9163 5.4108 7.0187

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466708 Eh

Energy Value Units
HF -1272.5246671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -1.2566 6.7946 6.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2195 -145.0420 -123.7705 -6.9163 5.4108 7.0187

JOB |

Energies

Energy Value Units
SCF Done: -1272.52466708 Eh

Energy Value Units
HF -1272.5246671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -1.2566 6.7946 6.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2195 -145.0420 -123.7706 -6.9163 5.4108 7.0187

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1272.59666211 Eh

Energy Value Units
HF -1272.5966621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2059 -1.3197 6.6201 6.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2643 -144.4813 -123.5122 -6.7626 5.3511 7.1204

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