GENERAL INFO

Title: Pyridalyl_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352308
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: -3115.57801858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2742 0.0751 -1.1250 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5684 -190.7368 -195.7261 16.1022 -15.6399 2.2302

JOB |

Energies

Energy Value Units
SCF Done: -3115.57801858 Eh
Zero-point correction 0.295461 Eh
Thermal correction to Energy 0.322881 Eh
Thermal correction to Enthalpy 0.323826 Eh
Thermal correction to Gibbs Free Energy 0.234570 Eh
Sum of electronic and zero-point Energies -3115.282558 Eh
Sum of electronic and thermal Energies -3115.255137 Eh
Sum of electronic and thermal Enthalpies -3115.254193 Eh
Sum of electronic and thermal Free Energies -3115.343449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2742 0.0751 -1.1250 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5684 -190.7368 -195.7261 16.1022 -15.6399 2.2302

JOB |

Energies

Energy Value Units
SCF Done: -3115.57801858 Eh

Energy Value Units
HF -3115.5780186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2742 0.0751 -1.1250 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5684 -190.7368 -195.7261 16.1022 -15.6399 2.2302

JOB |

Energies

Energy Value Units
SCF Done: -3115.57801858 Eh

Energy Value Units
HF -3115.5780186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2742 0.0751 -1.1250 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5684 -190.7368 -195.7261 16.1022 -15.6399 2.2302

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.68574619 Eh

Energy Value Units
HF -3115.6857462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2752 0.0911 -0.9947 2.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8082 -190.0801 -194.7129 15.6489 -15.2584 1.8197

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