GENERAL INFO

Title: Deltamethrin_cis_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452580
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: -6278.81195701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2972 -1.3346 -1.2236 3.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388

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Energies

Energy Value Units
SCF Done: -6278.81195701 Eh
Zero-point correction 0.356535 Eh
Thermal correction to Energy 0.383400 Eh
Thermal correction to Enthalpy 0.384344 Eh
Thermal correction to Gibbs Free Energy 0.295611 Eh
Sum of electronic and zero-point Energies -6278.455422 Eh
Sum of electronic and thermal Energies -6278.428557 Eh
Sum of electronic and thermal Enthalpies -6278.427613 Eh
Sum of electronic and thermal Free Energies -6278.516346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2972 -1.3346 -1.2236 3.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388

JOB |

Energies

Energy Value Units
SCF Done: -6278.81195701 Eh

Energy Value Units
HF -6278.811957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2972 -1.3346 -1.2236 3.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388

JOB |

Energies

Energy Value Units
SCF Done: -6278.81195701 Eh

Energy Value Units
HF -6278.811957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2972 -1.3346 -1.2236 3.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7337 -177.3042 -201.9319 -7.3819 2.3517 -1.8388

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6278.89722173 Eh

Energy Value Units
HF -6278.8972217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2301 -1.3710 -1.3369 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5690 -177.2998 -201.8392 -7.6887 2.6556 -1.9476

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