GENERAL INFO

Title: boscalid_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424369
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: -1798.62600141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2573 -1.5907 1.2036 6.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3798 -129.5972 -150.6819 -14.3579 -2.3501 10.3821

JOB |

Energies

Energy Value Units
SCF Done: -1798.62600141 Eh
Zero-point correction 0.257324 Eh
Thermal correction to Energy 0.276334 Eh
Thermal correction to Enthalpy 0.277278 Eh
Thermal correction to Gibbs Free Energy 0.206864 Eh
Sum of electronic and zero-point Energies -1798.368678 Eh
Sum of electronic and thermal Energies -1798.349667 Eh
Sum of electronic and thermal Enthalpies -1798.348723 Eh
Sum of electronic and thermal Free Energies -1798.419137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2573 -1.5907 1.2036 6.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3798 -129.5972 -150.6819 -14.3579 -2.3501 10.3821

JOB |

Energies

Energy Value Units
SCF Done: -1798.62600141 Eh

Energy Value Units
HF -1798.6260014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2573 -1.5907 1.2036 6.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3798 -129.5972 -150.6819 -14.3579 -2.3501 10.3821

JOB |

Energies

Energy Value Units
SCF Done: -1798.62600141 Eh

Energy Value Units
HF -1798.6260014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2573 -1.5907 1.2036 6.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3798 -129.5972 -150.6819 -14.3579 -2.3501 10.3821

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69718943 Eh

Energy Value Units
HF -1798.6971894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1077 -1.5681 1.2046 6.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2403 -129.9345 -150.1472 -14.3538 -2.1359 10.1564

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