GENERAL INFO

Title: Pyridalyl_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352310
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: -3115.57732341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 1.7479 -0.8340 2.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172

JOB |

Energies

Energy Value Units
SCF Done: -3115.57732340 Eh
Zero-point correction 0.295787 Eh
Thermal correction to Energy 0.323090 Eh
Thermal correction to Enthalpy 0.324034 Eh
Thermal correction to Gibbs Free Energy 0.234696 Eh
Sum of electronic and zero-point Energies -3115.281537 Eh
Sum of electronic and thermal Energies -3115.254234 Eh
Sum of electronic and thermal Enthalpies -3115.253290 Eh
Sum of electronic and thermal Free Energies -3115.342627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 1.7479 -0.8340 2.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172

JOB |

Energies

Energy Value Units
SCF Done: -3115.57732340 Eh

Energy Value Units
HF -3115.5773234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 1.7479 -0.8340 2.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172

JOB |

Energies

Energy Value Units
SCF Done: -3115.57732340 Eh

Energy Value Units
HF -3115.5773234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 1.7479 -0.8340 2.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.68505576 Eh

Energy Value Units
HF -3115.6850558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6717 1.6631 -0.8071 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2908 -212.3762 -187.6774 -10.5654 10.1814 -7.1026

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