GENERAL INFO

Title: Flonicamid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348264
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: -885.865257411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7922 -4.6704 -3.3631 7.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7394 -99.6350 -95.6931 -17.9165 1.9731 -0.0131

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Energies

Energy Value Units
SCF Done: -885.865257411 Eh
Zero-point correction 0.146528 Eh
Thermal correction to Energy 0.160651 Eh
Thermal correction to Enthalpy 0.161595 Eh
Thermal correction to Gibbs Free Energy 0.103245 Eh
Sum of electronic and zero-point Energies -885.718730 Eh
Sum of electronic and thermal Energies -885.704606 Eh
Sum of electronic and thermal Enthalpies -885.703662 Eh
Sum of electronic and thermal Free Energies -885.762013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7922 -4.6704 -3.3631 7.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7394 -99.6349 -95.6931 -17.9165 1.9731 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -885.865257411 Eh

Energy Value Units
HF -885.8652574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7922 -4.6704 -3.3631 7.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7394 -99.6349 -95.6931 -17.9165 1.9731 -0.0131

JOB |

Energies

Energy Value Units
SCF Done: -885.865257411 Eh

Energy Value Units
HF -885.8652574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7922 -4.6704 -3.3631 7.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7394 -99.6349 -95.6931 -17.9165 1.9731 -0.0131

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -885.924107552 Eh

Energy Value Units
HF -885.9241076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7869 -4.7310 -3.3009 7.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7115 -98.8703 -95.1608 -17.8005 1.9792 -0.0089

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