GENERAL INFO

Title: chlorothalonil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400538
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8Cl4N2
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: -2255.32264077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0287 -0.0031 -0.0006 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3134 -134.2087 -104.6879 -0.0156 0.0012 0.0020

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Energies

Energy Value Units
SCF Done: -2255.32264077 Eh
Zero-point correction 0.058361 Eh
Thermal correction to Energy 0.071237 Eh
Thermal correction to Enthalpy 0.072182 Eh
Thermal correction to Gibbs Free Energy 0.017422 Eh
Sum of electronic and zero-point Energies -2255.264280 Eh
Sum of electronic and thermal Energies -2255.251403 Eh
Sum of electronic and thermal Enthalpies -2255.250459 Eh
Sum of electronic and thermal Free Energies -2255.305218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0287 -0.0031 -0.0006 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3134 -134.2087 -104.6879 -0.0156 0.0012 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2255.32264077 Eh

Energy Value Units
HF -2255.3226408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0287 -0.0031 -0.0006 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3134 -134.2087 -104.6879 -0.0156 0.0012 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2255.32264077 Eh

Energy Value Units
HF -2255.3226408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0287 -0.0031 -0.0006 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3134 -134.2087 -104.6879 -0.0156 0.0012 0.0020

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.37513392 Eh

Energy Value Units
HF -2255.3751339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1094 -0.0032 -0.0006 4.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9178 -134.0390 -104.0492 -0.0158 0.0012 0.0021

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