GENERAL INFO

Title: Hydramethylnon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345418
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H24F6N4
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: -1785.74914762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 4.4251 -0.8470 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8331 -196.4666 -203.5918 -6.1622 7.4577 -4.6167

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Energies

Energy Value Units
SCF Done: -1785.74914762 Eh
Zero-point correction 0.452764 Eh
Thermal correction to Energy 0.485377 Eh
Thermal correction to Enthalpy 0.486321 Eh
Thermal correction to Gibbs Free Energy 0.381890 Eh
Sum of electronic and zero-point Energies -1785.296384 Eh
Sum of electronic and thermal Energies -1785.263771 Eh
Sum of electronic and thermal Enthalpies -1785.262827 Eh
Sum of electronic and thermal Free Energies -1785.367257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 4.4251 -0.8470 4.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8331 -196.4666 -203.5918 -6.1623 7.4577 -4.6167

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Energies

Energy Value Units
SCF Done: -1785.74914762 Eh

Energy Value Units
HF -1785.7491476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 4.4251 -0.8470 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8331 -196.4666 -203.5918 -6.1623 7.4577 -4.6167

JOB |

Energies

Energy Value Units
SCF Done: -1785.74914762 Eh

Energy Value Units
HF -1785.7491476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 4.4251 -0.8470 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8331 -196.4666 -203.5918 -6.1623 7.4577 -4.6167

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1785.86651692 Eh

Energy Value Units
HF -1785.8665169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 4.2449 -0.8176 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7775 -196.1137 -202.7885 -5.4229 7.1777 -4.4670

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