GENERAL INFO

Title: dichlofluanid_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400528
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2426.39553696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 -4.2348 5.1097 7.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4258 -139.5587 -126.1777 -4.4277 7.9990 11.2888

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Energies

Energy Value Units
SCF Done: -2426.39553696 Eh
Zero-point correction 0.200782 Eh
Thermal correction to Energy 0.219921 Eh
Thermal correction to Enthalpy 0.220865 Eh
Thermal correction to Gibbs Free Energy 0.151459 Eh
Sum of electronic and zero-point Energies -2426.194755 Eh
Sum of electronic and thermal Energies -2426.175616 Eh
Sum of electronic and thermal Enthalpies -2426.174672 Eh
Sum of electronic and thermal Free Energies -2426.244078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 -4.2348 5.1097 7.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4258 -139.5587 -126.1777 -4.4277 7.9990 11.2888

JOB |

Energies

Energy Value Units
SCF Done: -2426.39553696 Eh

Energy Value Units
HF -2426.395537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 -4.2348 5.1097 7.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4258 -139.5587 -126.1777 -4.4277 7.9990 11.2888

JOB |

Energies

Energy Value Units
SCF Done: -2426.39553696 Eh

Energy Value Units
HF -2426.395537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 -4.2348 5.1097 7.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4258 -139.5587 -126.1777 -4.4277 7.9990 11.2888

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2426.51741354 Eh

Energy Value Units
HF -2426.5174135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3677 -3.9552 5.0379 7.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6317 -138.3314 -125.5863 -4.3591 7.5604 11.0361

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