GENERAL INFO

Title: Pyridalyl_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14Cl4F3NO3
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: -3115.57695752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3383 1.3444 -2.2449 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128

JOB |

Energies

Energy Value Units
SCF Done: -3115.57695752 Eh
Zero-point correction 0.295318 Eh
Thermal correction to Energy 0.322796 Eh
Thermal correction to Enthalpy 0.323740 Eh
Thermal correction to Gibbs Free Energy 0.233941 Eh
Sum of electronic and zero-point Energies -3115.281639 Eh
Sum of electronic and thermal Energies -3115.254162 Eh
Sum of electronic and thermal Enthalpies -3115.253218 Eh
Sum of electronic and thermal Free Energies -3115.343017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3383 1.3444 -2.2449 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128

JOB |

Energies

Energy Value Units
SCF Done: -3115.57695752 Eh

Energy Value Units
HF -3115.5769575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3383 1.3444 -2.2449 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128

JOB |

Energies

Energy Value Units
SCF Done: -3115.57695752 Eh

Energy Value Units
HF -3115.5769575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3383 1.3444 -2.2449 3.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7435 -204.5166 -190.2361 18.4686 -2.0574 -3.2128

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.68484791 Eh

Energy Value Units
HF -3115.6848479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3359 1.2454 -2.1958 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2572 -203.0693 -189.7625 17.8743 -2.2053 -3.3307

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