GENERAL INFO

Title: boscalid_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424363
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1798.62009918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6794 -9.2834 -5.9041 11.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -131.1956 -149.7514 -15.0772 -9.1991 12.2617

JOB |

Energies

Energy Value Units
SCF Done: -1798.62009918 Eh
Zero-point correction 0.256739 Eh
Thermal correction to Energy 0.275876 Eh
Thermal correction to Enthalpy 0.276820 Eh
Thermal correction to Gibbs Free Energy 0.205337 Eh
Sum of electronic and zero-point Energies -1798.363360 Eh
Sum of electronic and thermal Energies -1798.344223 Eh
Sum of electronic and thermal Enthalpies -1798.343279 Eh
Sum of electronic and thermal Free Energies -1798.414762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6794 -9.2834 -5.9041 11.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -131.1956 -149.7514 -15.0772 -9.1991 12.2617

JOB |

Energies

Energy Value Units
SCF Done: -1798.62009918 Eh

Energy Value Units
HF -1798.6200992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6794 -9.2834 -5.9041 11.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -131.1956 -149.7514 -15.0772 -9.1991 12.2617

JOB |

Energies

Energy Value Units
SCF Done: -1798.62009918 Eh

Energy Value Units
HF -1798.6200992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6794 -9.2834 -5.9041 11.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0718 -131.1956 -149.7514 -15.0772 -9.1991 12.2617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69093694 Eh

Energy Value Units
HF -1798.6909369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6469 -9.1358 -5.8525 10.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9529 -131.3164 -149.2854 -14.9045 -8.9492 12.0897

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