GENERAL INFO

Title: Pyridaben_CONF192_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346417
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: -1782.55019993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 -7.2700 0.0870 8.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058

JOB |

Energies

Energy Value Units
SCF Done: -1782.55019993 Eh
Zero-point correction 0.405023 Eh
Thermal correction to Energy 0.429921 Eh
Thermal correction to Enthalpy 0.430866 Eh
Thermal correction to Gibbs Free Energy 0.348228 Eh
Sum of electronic and zero-point Energies -1782.145177 Eh
Sum of electronic and thermal Energies -1782.120278 Eh
Sum of electronic and thermal Enthalpies -1782.119334 Eh
Sum of electronic and thermal Free Energies -1782.201972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 -7.2700 0.0870 8.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058

JOB |

Energies

Energy Value Units
SCF Done: -1782.55019993 Eh

Energy Value Units
HF -1782.5501999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 -7.2700 0.0870 8.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058

JOB |

Energies

Energy Value Units
SCF Done: -1782.55019993 Eh

Energy Value Units
HF -1782.5501999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 -7.2700 0.0870 8.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6823 -172.8872 -154.7744 -25.2226 -0.3094 0.2058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.62290425 Eh

Energy Value Units
HF -1782.6229043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8944 -7.2099 0.0879 8.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5264 -172.3367 -154.4949 -24.9563 -0.3130 0.1985

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