GENERAL INFO

Title: boscalid_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424366
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2N2O
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: -1798.62566894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.7517 -3.9981 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4182 -122.1268 -151.1160 10.7659 7.6224 -0.7341

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Energies

Energy Value Units
SCF Done: -1798.62566894 Eh
Zero-point correction 0.257055 Eh
Thermal correction to Energy 0.276048 Eh
Thermal correction to Enthalpy 0.276992 Eh
Thermal correction to Gibbs Free Energy 0.207018 Eh
Sum of electronic and zero-point Energies -1798.368614 Eh
Sum of electronic and thermal Energies -1798.349621 Eh
Sum of electronic and thermal Enthalpies -1798.348677 Eh
Sum of electronic and thermal Free Energies -1798.418651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.7517 -3.9981 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4182 -122.1268 -151.1160 10.7659 7.6224 -0.7341

JOB |

Energies

Energy Value Units
SCF Done: -1798.62566894 Eh

Energy Value Units
HF -1798.6256689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.7517 -3.9981 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4182 -122.1268 -151.1160 10.7659 7.6224 -0.7341

JOB |

Energies

Energy Value Units
SCF Done: -1798.62566894 Eh

Energy Value Units
HF -1798.6256689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.7517 -3.9981 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4182 -122.1268 -151.1160 10.7659 7.6224 -0.7341

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69685995 Eh

Energy Value Units
HF -1798.6968599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2168 0.7626 -3.9719 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2855 -122.5870 -150.6123 10.7238 7.4040 -0.7598

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