GENERAL INFO

Title: boscalid_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424368
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: -1798.62510288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0967 -8.7837 -5.0666 10.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5942 -134.5914 -149.4585 -13.9048 -9.5350 10.6337

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Energies

Energy Value Units
SCF Done: -1798.62510288 Eh
Zero-point correction 0.256850 Eh
Thermal correction to Energy 0.275909 Eh
Thermal correction to Enthalpy 0.276853 Eh
Thermal correction to Gibbs Free Energy 0.206746 Eh
Sum of electronic and zero-point Energies -1798.368253 Eh
Sum of electronic and thermal Energies -1798.349194 Eh
Sum of electronic and thermal Enthalpies -1798.348250 Eh
Sum of electronic and thermal Free Energies -1798.418357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0967 -8.7837 -5.0666 10.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5942 -134.5914 -149.4585 -13.9048 -9.5350 10.6337

JOB |

Energies

Energy Value Units
SCF Done: -1798.62510288 Eh

Energy Value Units
HF -1798.6251029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0967 -8.7837 -5.0666 10.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5942 -134.5914 -149.4585 -13.9048 -9.5350 10.6337

JOB |

Energies

Energy Value Units
SCF Done: -1798.62510288 Eh

Energy Value Units
HF -1798.6251029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0967 -8.7837 -5.0666 10.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5942 -134.5914 -149.4585 -13.9048 -9.5350 10.6337

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69622150 Eh

Energy Value Units
HF -1798.6962215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0679 -8.6285 -5.0033 10.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5073 -134.7056 -149.0000 -13.6944 -9.2535 10.4724

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