GENERAL INFO

Title: dichlofluanid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400523
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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: -2426.39222123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9534 4.3303 5.6497 9.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8913 -136.6416 -131.4000 -0.2657 6.1802 -10.5331

JOB |

Energies

Energy Value Units
SCF Done: -2426.39222123 Eh
Zero-point correction 0.201107 Eh
Thermal correction to Energy 0.220062 Eh
Thermal correction to Enthalpy 0.221006 Eh
Thermal correction to Gibbs Free Energy 0.151959 Eh
Sum of electronic and zero-point Energies -2426.191114 Eh
Sum of electronic and thermal Energies -2426.172159 Eh
Sum of electronic and thermal Enthalpies -2426.171215 Eh
Sum of electronic and thermal Free Energies -2426.240262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9534 4.3303 5.6497 9.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8913 -136.6416 -131.4000 -0.2658 6.1802 -10.5331

JOB |

Energies

Energy Value Units
SCF Done: -2426.39222123 Eh

Energy Value Units
HF -2426.3922212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9534 4.3303 5.6497 9.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8913 -136.6416 -131.4000 -0.2657 6.1802 -10.5331

JOB |

Energies

Energy Value Units
SCF Done: -2426.39222123 Eh

Energy Value Units
HF -2426.3922212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9534 4.3303 5.6497 9.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8913 -136.6416 -131.4000 -0.2657 6.1802 -10.5331

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.51362722 Eh

Energy Value Units
HF -2426.5136272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8481 4.0902 5.3881 9.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3843 -135.4823 -130.5548 -0.2863 6.1198 -10.2451

Report data Creative Commons License
This HTML file Creative Commons License