GENERAL INFO

Title: Pyridalyl_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352311
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: -3115.57732336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 1.7481 -0.8348 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3827 -213.9154 -188.3841 -11.0349 10.0310 -7.1157

JOB |

Energies

Energy Value Units
SCF Done: -3115.57732336 Eh
Zero-point correction 0.295783 Eh
Thermal correction to Energy 0.323088 Eh
Thermal correction to Enthalpy 0.324032 Eh
Thermal correction to Gibbs Free Energy 0.234680 Eh
Sum of electronic and zero-point Energies -3115.281540 Eh
Sum of electronic and thermal Energies -3115.254235 Eh
Sum of electronic and thermal Enthalpies -3115.253291 Eh
Sum of electronic and thermal Free Energies -3115.342643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 1.7481 -0.8348 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3827 -213.9154 -188.3841 -11.0349 10.0310 -7.1157

JOB |

Energies

Energy Value Units
SCF Done: -3115.57732336 Eh

Energy Value Units
HF -3115.5773234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 1.7481 -0.8348 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3827 -213.9154 -188.3841 -11.0349 10.0310 -7.1157

JOB |

Energies

Energy Value Units
SCF Done: -3115.57732336 Eh

Energy Value Units
HF -3115.5773234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 1.7481 -0.8348 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3827 -213.9154 -188.3841 -11.0349 10.0310 -7.1157

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3115.68505577 Eh

Energy Value Units
HF -3115.6850558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6722 1.6632 -0.8079 1.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2916 -212.3776 -187.6777 -10.5643 10.1822 -7.1012

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