GENERAL INFO

Title: Transfluthrin_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453025
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H12Cl2F4O2
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: -2049.40394489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 1.7973 2.9358 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6658 -155.0088 -145.1417 -11.6237 -6.2562 0.9342

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Energies

Energy Value Units
SCF Done: -2049.40394489 Eh
Zero-point correction 0.242705 Eh
Thermal correction to Energy 0.264414 Eh
Thermal correction to Enthalpy 0.265358 Eh
Thermal correction to Gibbs Free Energy 0.188988 Eh
Sum of electronic and zero-point Energies -2049.161240 Eh
Sum of electronic and thermal Energies -2049.139531 Eh
Sum of electronic and thermal Enthalpies -2049.138586 Eh
Sum of electronic and thermal Free Energies -2049.214957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 1.7973 2.9358 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6658 -155.0088 -145.1417 -11.6237 -6.2562 0.9342

JOB |

Energies

Energy Value Units
SCF Done: -2049.40394489 Eh

Energy Value Units
HF -2049.4039449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 1.7973 2.9358 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6658 -155.0088 -145.1417 -11.6237 -6.2562 0.9342

JOB |

Energies

Energy Value Units
SCF Done: -2049.40394489 Eh

Energy Value Units
HF -2049.4039449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 1.7973 2.9358 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6658 -155.0088 -145.1417 -11.6237 -6.2562 0.9342

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2049.48885535 Eh

Energy Value Units
HF -2049.4888553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9159 1.7511 2.9538 4.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8562 -153.6869 -144.7955 -11.3994 -5.9172 1.0950

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