GENERAL INFO

Title: Clothianidin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353176
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: -1516.21658922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0294 -11.9854 1.7096 12.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7282 -104.1517 -97.8437 29.1262 -10.7978 4.5434

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Energies

Energy Value Units
SCF Done: -1516.21658922 Eh
Zero-point correction 0.161036 Eh
Thermal correction to Energy 0.175711 Eh
Thermal correction to Enthalpy 0.176656 Eh
Thermal correction to Gibbs Free Energy 0.116785 Eh
Sum of electronic and zero-point Energies -1516.055553 Eh
Sum of electronic and thermal Energies -1516.040878 Eh
Sum of electronic and thermal Enthalpies -1516.039934 Eh
Sum of electronic and thermal Free Energies -1516.099805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0294 -11.9854 1.7096 12.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7282 -104.1516 -97.8437 29.1261 -10.7978 4.5434

JOB |

Energies

Energy Value Units
SCF Done: -1516.21658922 Eh

Energy Value Units
HF -1516.2165892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0294 -11.9854 1.7096 12.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7282 -104.1517 -97.8437 29.1262 -10.7978 4.5434

JOB |

Energies

Energy Value Units
SCF Done: -1516.21658922 Eh

Energy Value Units
HF -1516.2165892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0294 -11.9854 1.7096 12.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7282 -104.1517 -97.8437 29.1262 -10.7978 4.5434

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1516.27594222 Eh

Energy Value Units
HF -1516.2759422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0007 -11.8028 1.6530 12.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9893 -103.4290 -97.3308 28.5252 -10.7663 4.4357

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