GENERAL INFO

Title: Deltamethrin_trans_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452603
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: -6278.80176935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 0.0421 -5.3838 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943

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Energies

Energy Value Units
SCF Done: -6278.80176935 Eh
Zero-point correction 0.356760 Eh
Thermal correction to Energy 0.383609 Eh
Thermal correction to Enthalpy 0.384554 Eh
Thermal correction to Gibbs Free Energy 0.295523 Eh
Sum of electronic and zero-point Energies -6278.445009 Eh
Sum of electronic and thermal Energies -6278.418160 Eh
Sum of electronic and thermal Enthalpies -6278.417216 Eh
Sum of electronic and thermal Free Energies -6278.506247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 0.0421 -5.3838 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943

JOB |

Energies

Energy Value Units
SCF Done: -6278.80176935 Eh

Energy Value Units
HF -6278.8017694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 0.0421 -5.3838 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943

JOB |

Energies

Energy Value Units
SCF Done: -6278.80176935 Eh

Energy Value Units
HF -6278.8017693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 0.0421 -5.3838 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7643 -199.7608 -185.0008 17.7475 7.7948 -11.3943

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.88687600 Eh

Energy Value Units
HF -6278.886876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8336 -0.0919 -5.4840 5.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0684 -199.0510 -184.7425 18.4908 8.3351 -11.5402

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