GENERAL INFO

Title: fenpiclonil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397575
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1452.89086499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3858 8.3665 -4.1549 10.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3103 -99.7350 -107.9695 -4.8412 16.2057 7.5549

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Energies

Energy Value Units
SCF Done: -1452.89086499 Eh
Zero-point correction 0.142777 Eh
Thermal correction to Energy 0.155363 Eh
Thermal correction to Enthalpy 0.156308 Eh
Thermal correction to Gibbs Free Energy 0.102278 Eh
Sum of electronic and zero-point Energies -1452.748088 Eh
Sum of electronic and thermal Energies -1452.735502 Eh
Sum of electronic and thermal Enthalpies -1452.734557 Eh
Sum of electronic and thermal Free Energies -1452.788587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3858 8.3665 -4.1549 10.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3103 -99.7350 -107.9695 -4.8412 16.2057 7.5549

JOB |

Energies

Energy Value Units
SCF Done: -1452.89086499 Eh

Energy Value Units
HF -1452.890865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3858 8.3665 -4.1549 10.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3103 -99.7350 -107.9695 -4.8412 16.2057 7.5549

JOB |

Energies

Energy Value Units
SCF Done: -1452.89086499 Eh

Energy Value Units
HF -1452.890865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3858 8.3665 -4.1549 10.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3103 -99.7350 -107.9695 -4.8412 16.2057 7.5549

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1452.93903901 Eh

Energy Value Units
HF -1452.939039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3524 8.3226 -4.1744 10.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5838 -99.7120 -107.5682 -4.9660 16.1323 7.5365

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