GENERAL INFO

Title: Flonicamid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348263
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: -885.865242860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3006 -0.8162 -6.6217 7.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7300 -98.2626 -91.2488 -19.3621 -14.4765 5.6891

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Energies

Energy Value Units
SCF Done: -885.865242860 Eh
Zero-point correction 0.146647 Eh
Thermal correction to Energy 0.160704 Eh
Thermal correction to Enthalpy 0.161648 Eh
Thermal correction to Gibbs Free Energy 0.103671 Eh
Sum of electronic and zero-point Energies -885.718596 Eh
Sum of electronic and thermal Energies -885.704539 Eh
Sum of electronic and thermal Enthalpies -885.703595 Eh
Sum of electronic and thermal Free Energies -885.761572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3006 -0.8162 -6.6217 7.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7300 -98.2626 -91.2488 -19.3621 -14.4765 5.6891

JOB |

Energies

Energy Value Units
SCF Done: -885.865242860 Eh

Energy Value Units
HF -885.8652429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3006 -0.8162 -6.6217 7.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7300 -98.2626 -91.2488 -19.3621 -14.4765 5.6891

JOB |

Energies

Energy Value Units
SCF Done: -885.865242860 Eh

Energy Value Units
HF -885.8652429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3006 -0.8162 -6.6217 7.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7300 -98.2626 -91.2488 -19.3621 -14.4765 5.6891

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -885.924152784 Eh

Energy Value Units
HF -885.9241528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2564 -0.8004 -6.5832 7.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6205 -97.5795 -90.7038 -19.1536 -14.4352 5.6851

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