GENERAL INFO

Title: Clothianidin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353177
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H8ClN5O2S
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: -1516.21466403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5779 13.6989 1.9473 13.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0770 -106.0978 -96.0916 24.4049 -0.2359 -2.3158

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Energies

Energy Value Units
SCF Done: -1516.21466403 Eh
Zero-point correction 0.160602 Eh
Thermal correction to Energy 0.175536 Eh
Thermal correction to Enthalpy 0.176480 Eh
Thermal correction to Gibbs Free Energy 0.114292 Eh
Sum of electronic and zero-point Energies -1516.054062 Eh
Sum of electronic and thermal Energies -1516.039128 Eh
Sum of electronic and thermal Enthalpies -1516.038184 Eh
Sum of electronic and thermal Free Energies -1516.100372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5779 13.6989 1.9473 13.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0769 -106.0978 -96.0916 24.4049 -0.2359 -2.3158

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Energies

Energy Value Units
SCF Done: -1516.21466403 Eh

Energy Value Units
HF -1516.214664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5779 13.6989 1.9473 13.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0770 -106.0978 -96.0916 24.4049 -0.2359 -2.3158

JOB |

Energies

Energy Value Units
SCF Done: -1516.21466403 Eh

Energy Value Units
HF -1516.214664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5779 13.6989 1.9473 13.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0770 -106.0978 -96.0916 24.4049 -0.2359 -2.3158

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1516.27408543 Eh

Energy Value Units
HF -1516.2740854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5891 13.4455 1.9487 13.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4384 -105.2663 -95.5838 24.0736 -0.4401 -2.2136

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