GENERAL INFO

Title: boscalid_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249550
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: -1798.61881915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8797 -6.7373 0.2945 7.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8994 -142.7838 -148.8753 -1.5234 10.6559 -4.7915

JOB |

Energies

Energy Value Units
SCF Done: -1798.61881915 Eh
Zero-point correction 0.257265 Eh
Thermal correction to Energy 0.276174 Eh
Thermal correction to Enthalpy 0.277118 Eh
Thermal correction to Gibbs Free Energy 0.207489 Eh
Sum of electronic and zero-point Energies -1798.361554 Eh
Sum of electronic and thermal Energies -1798.342646 Eh
Sum of electronic and thermal Enthalpies -1798.341701 Eh
Sum of electronic and thermal Free Energies -1798.411330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8797 -6.7373 0.2945 7.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8994 -142.7838 -148.8753 -1.5234 10.6559 -4.7915

JOB |

Energies

Energy Value Units
SCF Done: -1798.61881915 Eh

Energy Value Units
HF -1798.6188191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8797 -6.7373 0.2945 7.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8994 -142.7838 -148.8753 -1.5234 10.6559 -4.7915

JOB |

Energies

Energy Value Units
SCF Done: -1798.61881915 Eh

Energy Value Units
HF -1798.6188191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8797 -6.7373 0.2945 7.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8994 -142.7838 -148.8753 -1.5234 10.6559 -4.7915

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.68979594 Eh

Energy Value Units
HF -1798.6897959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8701 -6.6371 0.3769 7.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8242 -142.8128 -148.4016 -1.5615 10.4085 -4.6829

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