GENERAL INFO

Title: Chlorfluazuron_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344343
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H9Cl3F5N3O3
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: -3037.92759020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2113 1.8388 0.1047 10.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8938 -224.0669 -223.3749 11.4191 -10.6543 -4.3297

JOB |

Energies

Energy Value Units
SCF Done: -3037.92759020 Eh
Zero-point correction 0.265792 Eh
Thermal correction to Energy 0.295546 Eh
Thermal correction to Enthalpy 0.296490 Eh
Thermal correction to Gibbs Free Energy 0.198553 Eh
Sum of electronic and zero-point Energies -3037.661798 Eh
Sum of electronic and thermal Energies -3037.632044 Eh
Sum of electronic and thermal Enthalpies -3037.631100 Eh
Sum of electronic and thermal Free Energies -3037.729037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2113 1.8388 0.1047 10.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8938 -224.0669 -223.3749 11.4191 -10.6543 -4.3297

JOB |

Energies

Energy Value Units
SCF Done: -3037.92759020 Eh

Energy Value Units
HF -3037.9275902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2113 1.8388 0.1047 10.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8938 -224.0669 -223.3749 11.4191 -10.6543 -4.3297

JOB |

Energies

Energy Value Units
SCF Done: -3037.92759020 Eh

Energy Value Units
HF -3037.9275902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2113 1.8388 0.1047 10.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8938 -224.0669 -223.3749 11.4191 -10.6543 -4.3297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.05717492 Eh

Energy Value Units
HF -3038.0571749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0531 1.7655 0.1548 10.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8380 -222.3551 -222.3179 10.9486 -10.3513 -4.4477

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