GENERAL INFO

Title: fludioxonil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270723
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H6F2N2O2
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: -920.793595613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5455 8.3360 3.9261 12.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1236 -102.5020 -108.9302 -4.4104 13.7258 -8.3284

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Energies

Energy Value Units
SCF Done: -920.793595613 Eh
Zero-point correction 0.161041 Eh
Thermal correction to Energy 0.174656 Eh
Thermal correction to Enthalpy 0.175600 Eh
Thermal correction to Gibbs Free Energy 0.119246 Eh
Sum of electronic and zero-point Energies -920.632554 Eh
Sum of electronic and thermal Energies -920.618939 Eh
Sum of electronic and thermal Enthalpies -920.617995 Eh
Sum of electronic and thermal Free Energies -920.674349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5455 8.3360 3.9261 12.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1236 -102.5020 -108.9302 -4.4104 13.7258 -8.3284

JOB |

Energies

Energy Value Units
SCF Done: -920.793595613 Eh

Energy Value Units
HF -920.7935956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5455 8.3360 3.9261 12.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1236 -102.5020 -108.9302 -4.4104 13.7258 -8.3284

JOB |

Energies

Energy Value Units
SCF Done: -920.793595613 Eh

Energy Value Units
HF -920.7935956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5455 8.3360 3.9261 12.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1236 -102.5020 -108.9302 -4.4104 13.7258 -8.3284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -920.860051429 Eh

Energy Value Units
HF -920.8600514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3912 8.1447 3.9875 12.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7652 -102.5963 -108.3726 -4.0563 13.5775 -8.3452

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