GENERAL INFO

Title: Deltamethrin_cis_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452585
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: -6278.80182060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 2.2758 -4.5240 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7122 -188.4390 -208.7591 5.9931 -4.6011 -11.5282

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Energies

Energy Value Units
SCF Done: -6278.80182060 Eh
Zero-point correction 0.357031 Eh
Thermal correction to Energy 0.383897 Eh
Thermal correction to Enthalpy 0.384841 Eh
Thermal correction to Gibbs Free Energy 0.295826 Eh
Sum of electronic and zero-point Energies -6278.444790 Eh
Sum of electronic and thermal Energies -6278.417924 Eh
Sum of electronic and thermal Enthalpies -6278.416980 Eh
Sum of electronic and thermal Free Energies -6278.505995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 2.2758 -4.5240 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7122 -188.4390 -208.7591 5.9931 -4.6011 -11.5282

JOB |

Energies

Energy Value Units
SCF Done: -6278.80182060 Eh

Energy Value Units
HF -6278.8018206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 2.2758 -4.5240 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7122 -188.4390 -208.7591 5.9931 -4.6011 -11.5282

JOB |

Energies

Energy Value Units
SCF Done: -6278.80182060 Eh

Energy Value Units
HF -6278.8018206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 2.2758 -4.5240 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7122 -188.4390 -208.7591 5.9931 -4.6011 -11.5282

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88664237 Eh

Energy Value Units
HF -6278.8866424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3201 2.1374 -4.4968 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0853 -187.6034 -208.6640 6.4422 -4.1468 -11.2586

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