GENERAL INFO

Title: Deltamethrin_cis_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452583
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: -6278.81196922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 -1.1183 -1.1407 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196922 Eh
Zero-point correction 0.356408 Eh
Thermal correction to Energy 0.383387 Eh
Thermal correction to Enthalpy 0.384331 Eh
Thermal correction to Gibbs Free Energy 0.294537 Eh
Sum of electronic and zero-point Energies -6278.455561 Eh
Sum of electronic and thermal Energies -6278.428583 Eh
Sum of electronic and thermal Enthalpies -6278.427638 Eh
Sum of electronic and thermal Free Energies -6278.517433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 -1.1183 -1.1407 3.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196922 Eh

Energy Value Units
HF -6278.8119692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 -1.1183 -1.1407 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202

JOB |

Energies

Energy Value Units
SCF Done: -6278.81196922 Eh

Energy Value Units
HF -6278.8119692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 -1.1183 -1.1407 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.89722079 Eh

Energy Value Units
HF -6278.8972208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1793 -1.1640 -1.2532 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6385 -177.7767 -202.0311 -7.4845 2.9169 -3.0951

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