GENERAL INFO

Title: Pyridaben_CONF111_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346424
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1782.56151607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0453 1.3980 -5.2621 7.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234

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Energies

Energy Value Units
SCF Done: -1782.56151607 Eh
Zero-point correction 0.404999 Eh
Thermal correction to Energy 0.429822 Eh
Thermal correction to Enthalpy 0.430766 Eh
Thermal correction to Gibbs Free Energy 0.347285 Eh
Sum of electronic and zero-point Energies -1782.156517 Eh
Sum of electronic and thermal Energies -1782.131694 Eh
Sum of electronic and thermal Enthalpies -1782.130750 Eh
Sum of electronic and thermal Free Energies -1782.214231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0453 1.3980 -5.2621 7.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234

JOB |

Energies

Energy Value Units
SCF Done: -1782.56151607 Eh

Energy Value Units
HF -1782.5615161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0453 1.3980 -5.2621 7.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234

JOB |

Energies

Energy Value Units
SCF Done: -1782.56151607 Eh

Energy Value Units
HF -1782.5615161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0453 1.3980 -5.2621 7.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.63407970 Eh

Energy Value Units
HF -1782.6340797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9885 1.3723 -5.1981 7.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2665 -149.9117 -161.2724 6.3532 -14.5665 3.3560

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