GENERAL INFO

Title: Pyridaben_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346418
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H25ClN2OS
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: -1782.55019996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9395 -7.2701 -0.0872 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -1782.55019996 Eh
Zero-point correction 0.405022 Eh
Thermal correction to Energy 0.429920 Eh
Thermal correction to Enthalpy 0.430864 Eh
Thermal correction to Gibbs Free Energy 0.348235 Eh
Sum of electronic and zero-point Energies -1782.145178 Eh
Sum of electronic and thermal Energies -1782.120280 Eh
Sum of electronic and thermal Enthalpies -1782.119336 Eh
Sum of electronic and thermal Free Energies -1782.201965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9395 -7.2701 -0.0872 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -1782.55019996 Eh

Energy Value Units
HF -1782.5502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9395 -7.2701 -0.0872 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028

JOB |

Energies

Energy Value Units
SCF Done: -1782.55019996 Eh

Energy Value Units
HF -1782.5502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9395 -7.2701 -0.0872 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.62290349 Eh

Energy Value Units
HF -1782.6229035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8934 -7.2100 -0.0881 8.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5190 -172.3369 -154.4943 24.9599 -0.3151 -0.1956

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