GENERAL INFO

Title: Deltamethrin_trans_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452602
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -6278.80176920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 0.0413 -5.3851 5.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7625 -199.7455 -185.0128 17.7406 7.7974 -11.3943

JOB |

Energies

Energy Value Units
SCF Done: -6278.80176920 Eh
Zero-point correction 0.356759 Eh
Thermal correction to Energy 0.383608 Eh
Thermal correction to Enthalpy 0.384552 Eh
Thermal correction to Gibbs Free Energy 0.295528 Eh
Sum of electronic and zero-point Energies -6278.445010 Eh
Sum of electronic and thermal Energies -6278.418161 Eh
Sum of electronic and thermal Enthalpies -6278.417217 Eh
Sum of electronic and thermal Free Energies -6278.506242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 0.0413 -5.3851 5.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7625 -199.7455 -185.0128 17.7406 7.7974 -11.3943

JOB |

Energies

Energy Value Units
SCF Done: -6278.80176920 Eh

Energy Value Units
HF -6278.8017692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 0.0413 -5.3851 5.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7625 -199.7455 -185.0128 17.7406 7.7974 -11.3943

JOB |

Energies

Energy Value Units
SCF Done: -6278.80176920 Eh

Energy Value Units
HF -6278.8017692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 0.0413 -5.3851 5.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7625 -199.7455 -185.0128 17.7406 7.7974 -11.3943

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88687495 Eh

Energy Value Units
HF -6278.886875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 -0.0926 -5.4853 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0661 -199.0365 -184.7541 18.4842 8.3377 -11.5405

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