GENERAL INFO

Title: fenpiclonil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270729
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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: -1452.88505050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7290 9.0023 -4.2154 11.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7305 -99.7423 -108.1831 -5.3350 16.3028 7.8214

JOB |

Energies

Energy Value Units
SCF Done: -1452.88505050 Eh
Zero-point correction 0.142689 Eh
Thermal correction to Energy 0.155250 Eh
Thermal correction to Enthalpy 0.156194 Eh
Thermal correction to Gibbs Free Energy 0.102381 Eh
Sum of electronic and zero-point Energies -1452.742361 Eh
Sum of electronic and thermal Energies -1452.729800 Eh
Sum of electronic and thermal Enthalpies -1452.728856 Eh
Sum of electronic and thermal Free Energies -1452.782669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7290 9.0023 -4.2154 11.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7305 -99.7423 -108.1831 -5.3350 16.3028 7.8214

JOB |

Energies

Energy Value Units
SCF Done: -1452.88505050 Eh

Energy Value Units
HF -1452.8850505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7290 9.0023 -4.2154 11.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7305 -99.7423 -108.1831 -5.3350 16.3028 7.8214

JOB |

Energies

Energy Value Units
SCF Done: -1452.88505050 Eh

Energy Value Units
HF -1452.8850505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7290 9.0023 -4.2154 11.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7305 -99.7423 -108.1831 -5.3350 16.3028 7.8214

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1452.93308376 Eh

Energy Value Units
HF -1452.9330838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7018 8.9744 -4.2415 11.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9698 -99.7310 -107.7696 -5.4484 16.2381 7.7965

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