GENERAL INFO

Title: Pyridaben_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346416
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: -1782.55319897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7158 -0.8017 3.2186 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396

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Energies

Energy Value Units
SCF Done: -1782.55319897 Eh
Zero-point correction 0.405137 Eh
Thermal correction to Energy 0.429751 Eh
Thermal correction to Enthalpy 0.430695 Eh
Thermal correction to Gibbs Free Energy 0.351230 Eh
Sum of electronic and zero-point Energies -1782.148062 Eh
Sum of electronic and thermal Energies -1782.123448 Eh
Sum of electronic and thermal Enthalpies -1782.122504 Eh
Sum of electronic and thermal Free Energies -1782.201969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7158 -0.8017 3.2186 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396

JOB |

Energies

Energy Value Units
SCF Done: -1782.55319897 Eh

Energy Value Units
HF -1782.553199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7158 -0.8017 3.2186 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396

JOB |

Energies

Energy Value Units
SCF Done: -1782.55319897 Eh

Energy Value Units
HF -1782.553199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7158 -0.8017 3.2186 5.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.62500341 Eh

Energy Value Units
HF -1782.6250034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6410 -0.7785 3.2050 5.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0506 -148.2941 -164.4835 -7.1605 5.6525 4.6200

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