GENERAL INFO

Title: Deltamethrin_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452595
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br2NO3
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: -6278.81398230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6664 1.5034 -4.1528 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2530 -188.9243 -203.3988 11.6783 3.5266 -12.4304

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Energies

Energy Value Units
SCF Done: -6278.81398230 Eh
Zero-point correction 0.356632 Eh
Thermal correction to Energy 0.383640 Eh
Thermal correction to Enthalpy 0.384585 Eh
Thermal correction to Gibbs Free Energy 0.294991 Eh
Sum of electronic and zero-point Energies -6278.457350 Eh
Sum of electronic and thermal Energies -6278.430342 Eh
Sum of electronic and thermal Enthalpies -6278.429398 Eh
Sum of electronic and thermal Free Energies -6278.518991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6664 1.5034 -4.1528 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2530 -188.9244 -203.3988 11.6783 3.5266 -12.4304

JOB |

Energies

Energy Value Units
SCF Done: -6278.81398230 Eh

Energy Value Units
HF -6278.8139823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6664 1.5034 -4.1528 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2530 -188.9244 -203.3988 11.6783 3.5266 -12.4304

JOB |

Energies

Energy Value Units
SCF Done: -6278.81398230 Eh

Energy Value Units
HF -6278.8139823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6664 1.5034 -4.1528 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2530 -188.9244 -203.3988 11.6783 3.5266 -12.4304

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6278.89932697 Eh

Energy Value Units
HF -6278.899327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 1.3802 -4.0755 4.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8113 -188.0594 -203.2057 12.2060 3.7939 -12.4136

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