GENERAL INFO

Title: fenpiclonil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397576
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

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Energies

Energy Value Units
SCF Done: -1452.89077607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -4.6888 -5.1656 7.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2424 -97.0405 -105.4134 29.6328 9.3879 -5.5797

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Energies

Energy Value Units
SCF Done: -1452.89077607 Eh
Zero-point correction 0.142943 Eh
Thermal correction to Energy 0.155486 Eh
Thermal correction to Enthalpy 0.156430 Eh
Thermal correction to Gibbs Free Energy 0.102471 Eh
Sum of electronic and zero-point Energies -1452.747833 Eh
Sum of electronic and thermal Energies -1452.735290 Eh
Sum of electronic and thermal Enthalpies -1452.734346 Eh
Sum of electronic and thermal Free Energies -1452.788305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -4.6888 -5.1656 7.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2424 -97.0405 -105.4134 29.6328 9.3879 -5.5797

JOB |

Energies

Energy Value Units
SCF Done: -1452.89077607 Eh

Energy Value Units
HF -1452.8907761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -4.6888 -5.1656 7.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2424 -97.0405 -105.4134 29.6328 9.3879 -5.5797

JOB |

Energies

Energy Value Units
SCF Done: -1452.89077607 Eh

Energy Value Units
HF -1452.8907761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -4.6888 -5.1656 7.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2424 -97.0405 -105.4134 29.6328 9.3879 -5.5797

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1452.93903957 Eh

Energy Value Units
HF -1452.9390396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1869 -4.7174 -5.1491 7.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5044 -97.1087 -104.9336 29.4994 9.4399 -5.5485

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