GENERAL INFO

Title: boscalid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249569
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: -1798.62594542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 0.5457 -3.7598 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3239 -155.2549 -143.2697 -20.2015 -17.2983 3.6851

JOB |

Energies

Energy Value Units
SCF Done: -1798.62594542 Eh
Zero-point correction 0.257190 Eh
Thermal correction to Energy 0.276277 Eh
Thermal correction to Enthalpy 0.277222 Eh
Thermal correction to Gibbs Free Energy 0.206069 Eh
Sum of electronic and zero-point Energies -1798.368756 Eh
Sum of electronic and thermal Energies -1798.349668 Eh
Sum of electronic and thermal Enthalpies -1798.348724 Eh
Sum of electronic and thermal Free Energies -1798.419876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 0.5457 -3.7598 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3239 -155.2549 -143.2697 -20.2015 -17.2983 3.6851

JOB |

Energies

Energy Value Units
SCF Done: -1798.62594542 Eh

Energy Value Units
HF -1798.6259454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 0.5457 -3.7598 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3239 -155.2549 -143.2697 -20.2015 -17.2983 3.6851

JOB |

Energies

Energy Value Units
SCF Done: -1798.62594542 Eh

Energy Value Units
HF -1798.6259454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 0.5457 -3.7598 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3239 -155.2549 -143.2697 -20.2015 -17.2983 3.6851

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69737614 Eh

Energy Value Units
HF -1798.6973761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.4759 -3.6607 3.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2975 -155.1017 -142.7588 -20.0275 -16.8106 3.4798

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