GENERAL INFO

Title: dichlofluanid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400526
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: -2426.39257601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9731 3.9455 -4.6243 9.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4760 -138.7161 -129.2989 -1.5729 7.2411 8.2591

JOB |

Energies

Energy Value Units
SCF Done: -2426.39257601 Eh
Zero-point correction 0.200844 Eh
Thermal correction to Energy 0.219896 Eh
Thermal correction to Enthalpy 0.220840 Eh
Thermal correction to Gibbs Free Energy 0.151569 Eh
Sum of electronic and zero-point Energies -2426.191732 Eh
Sum of electronic and thermal Energies -2426.172680 Eh
Sum of electronic and thermal Enthalpies -2426.171736 Eh
Sum of electronic and thermal Free Energies -2426.241007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9731 3.9455 -4.6243 9.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4760 -138.7161 -129.2989 -1.5729 7.2411 8.2591

JOB |

Energies

Energy Value Units
SCF Done: -2426.39257601 Eh

Energy Value Units
HF -2426.392576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9731 3.9455 -4.6243 9.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4760 -138.7161 -129.2989 -1.5729 7.2411 8.2591

JOB |

Energies

Energy Value Units
SCF Done: -2426.39257601 Eh

Energy Value Units
HF -2426.392576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9731 3.9455 -4.6243 9.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4760 -138.7161 -129.2989 -1.5729 7.2411 8.2591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.51394727 Eh

Energy Value Units
HF -2426.5139473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8893 3.7833 -4.4197 9.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1609 -137.4185 -128.5534 -1.2956 7.1116 8.1453

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