GENERAL INFO

Title: Chlorfluazuron_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344342
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: -3037.92759057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2100 1.8358 0.1030 10.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8857 -224.0518 -223.3871 -11.4049 10.6636 -4.3223

JOB |

Energies

Energy Value Units
SCF Done: -3037.92759057 Eh
Zero-point correction 0.265793 Eh
Thermal correction to Energy 0.295547 Eh
Thermal correction to Enthalpy 0.296491 Eh
Thermal correction to Gibbs Free Energy 0.198570 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 -3037.729021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2100 1.8358 0.1030 10.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8857 -224.0518 -223.3871 -11.4049 10.6636 -4.3223

JOB |

Energies

Energy Value Units
SCF Done: -3037.92759057 Eh

Energy Value Units
HF -3037.9275906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2100 1.8358 0.1030 10.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8857 -224.0518 -223.3871 -11.4049 10.6636 -4.3223

JOB |

Energies

Energy Value Units
SCF Done: -3037.92759057 Eh

Energy Value Units
HF -3037.9275906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2100 1.8358 0.1030 10.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8857 -224.0518 -223.3871 -11.4049 10.6636 -4.3223

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.05717681 Eh

Energy Value Units
HF -3038.0571768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0519 1.7626 0.1532 10.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8304 -222.3404 -222.3297 -10.9348 10.3605 -4.4401

Report data Creative Commons License
This HTML file Creative Commons License