GENERAL INFO

Title: Chlorfluazuron_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344351
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -3037.93768352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8764 1.8971 -1.0125 10.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7670 -219.4520 -226.6716 -19.9286 -2.0365 1.1852

JOB |

Energies

Energy Value Units
SCF Done: -3037.93768352 Eh
Zero-point correction 0.266207 Eh
Thermal correction to Energy 0.295899 Eh
Thermal correction to Enthalpy 0.296843 Eh
Thermal correction to Gibbs Free Energy 0.199226 Eh
Sum of electronic and zero-point Energies -3037.671477 Eh
Sum of electronic and thermal Energies -3037.641784 Eh
Sum of electronic and thermal Enthalpies -3037.640840 Eh
Sum of electronic and thermal Free Energies -3037.738457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8764 1.8971 -1.0125 10.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7670 -219.4520 -226.6716 -19.9286 -2.0365 1.1852

JOB |

Energies

Energy Value Units
SCF Done: -3037.93768352 Eh

Energy Value Units
HF -3037.9376835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8764 1.8971 -1.0125 10.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7670 -219.4520 -226.6716 -19.9286 -2.0365 1.1852

JOB |

Energies

Energy Value Units
SCF Done: -3037.93768352 Eh

Energy Value Units
HF -3037.9376835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8764 1.8971 -1.0125 10.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7670 -219.4520 -226.6716 -19.9286 -2.0365 1.1852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3038.06776491 Eh

Energy Value Units
HF -3038.0677649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7141 1.8260 -1.0148 9.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7015 -217.7468 -225.5448 -19.2991 -1.9512 1.2989

Report data Creative Commons License
This HTML file Creative Commons License