GENERAL INFO

Title: Flonicamid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348261
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
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: -885.865233425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 -7.1207 -2.7103 7.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6379 -95.2670 -95.9555 -25.2673 3.7049 2.6116

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Energies

Energy Value Units
SCF Done: -885.865233425 Eh
Zero-point correction 0.146689 Eh
Thermal correction to Energy 0.160705 Eh
Thermal correction to Enthalpy 0.161649 Eh
Thermal correction to Gibbs Free Energy 0.103771 Eh
Sum of electronic and zero-point Energies -885.718544 Eh
Sum of electronic and thermal Energies -885.704528 Eh
Sum of electronic and thermal Enthalpies -885.703584 Eh
Sum of electronic and thermal Free Energies -885.761462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 -7.1207 -2.7103 7.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6379 -95.2670 -95.9555 -25.2673 3.7049 2.6116

JOB |

Energies

Energy Value Units
SCF Done: -885.865233425 Eh

Energy Value Units
HF -885.8652334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 -7.1207 -2.7103 7.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6379 -95.2670 -95.9555 -25.2673 3.7049 2.6116

JOB |

Energies

Energy Value Units
SCF Done: -885.865233425 Eh

Energy Value Units
HF -885.8652334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 -7.1207 -2.7103 7.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6379 -95.2670 -95.9555 -25.2673 3.7049 2.6116

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -885.924218356 Eh

Energy Value Units
HF -885.9242184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3951 -7.0536 -2.6514 7.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6653 -94.5390 -95.4337 -25.1326 3.7053 2.6124

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