GENERAL INFO

Title: dichlofluanid_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400524
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: -2426.39166645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0805 -4.4487 6.0330 8.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8511 -139.7151 -125.5093 -5.2651 8.2360 13.1386

JOB |

Energies

Energy Value Units
SCF Done: -2426.39166645 Eh
Zero-point correction 0.200905 Eh
Thermal correction to Energy 0.219949 Eh
Thermal correction to Enthalpy 0.220893 Eh
Thermal correction to Gibbs Free Energy 0.151683 Eh
Sum of electronic and zero-point Energies -2426.190762 Eh
Sum of electronic and thermal Energies -2426.171717 Eh
Sum of electronic and thermal Enthalpies -2426.170773 Eh
Sum of electronic and thermal Free Energies -2426.239984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0805 -4.4487 6.0330 8.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8511 -139.7151 -125.5094 -5.2651 8.2360 13.1386

JOB |

Energies

Energy Value Units
SCF Done: -2426.39166645 Eh

Energy Value Units
HF -2426.3916664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0805 -4.4487 6.0330 8.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8511 -139.7151 -125.5093 -5.2651 8.2360 13.1386

JOB |

Energies

Energy Value Units
SCF Done: -2426.39166645 Eh

Energy Value Units
HF -2426.3916664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0805 -4.4487 6.0330 8.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8511 -139.7151 -125.5093 -5.2651 8.2360 13.1386

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2426.51276171 Eh

Energy Value Units
HF -2426.5127617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0236 -4.1533 5.9434 8.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9821 -138.4904 -124.9301 -5.2009 7.7931 12.8102

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