GENERAL INFO

Title: Pyridalyl_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352309
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: -3115.57627918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 -1.2109 -1.6098 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0672 -207.1132 -191.2946 9.1311 -17.1239 -1.6047

JOB |

Energies

Energy Value Units
SCF Done: -3115.57627918 Eh
Zero-point correction 0.295960 Eh
Thermal correction to Energy 0.323199 Eh
Thermal correction to Enthalpy 0.324144 Eh
Thermal correction to Gibbs Free Energy 0.235840 Eh
Sum of electronic and zero-point Energies -3115.280320 Eh
Sum of electronic and thermal Energies -3115.253080 Eh
Sum of electronic and thermal Enthalpies -3115.252136 Eh
Sum of electronic and thermal Free Energies -3115.340439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 -1.2109 -1.6098 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0672 -207.1132 -191.2946 9.1311 -17.1239 -1.6047

JOB |

Energies

Energy Value Units
SCF Done: -3115.57627918 Eh

Energy Value Units
HF -3115.5762792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 -1.2109 -1.6098 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0672 -207.1132 -191.2946 9.1311 -17.1239 -1.6047

JOB |

Energies

Energy Value Units
SCF Done: -3115.57627918 Eh

Energy Value Units
HF -3115.5762792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 -1.2109 -1.6098 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0672 -207.1132 -191.2946 9.1311 -17.1239 -1.6047

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.68443305 Eh

Energy Value Units
HF -3115.6844331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5423 -1.2365 -1.5124 2.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5763 -206.1705 -190.1551 8.6533 -16.7999 -1.7937

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