GENERAL INFO

Title: Deltamethrin_trans_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452591
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

JOB |

Energies

Energy Value Units
SCF Done: -6278.78664515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 1.0398 -2.6980 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3147 -182.4341 -202.9817 7.0472 9.0166 -6.4567

JOB |

Energies

Energy Value Units
SCF Done: -6278.78664515 Eh
Zero-point correction 0.357157 Eh
Thermal correction to Energy 0.384179 Eh
Thermal correction to Enthalpy 0.385123 Eh
Thermal correction to Gibbs Free Energy 0.293534 Eh
Sum of electronic and zero-point Energies -6278.429488 Eh
Sum of electronic and thermal Energies -6278.402466 Eh
Sum of electronic and thermal Enthalpies -6278.401522 Eh
Sum of electronic and thermal Free Energies -6278.493111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 1.0398 -2.6980 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3146 -182.4341 -202.9817 7.0472 9.0166 -6.4567

JOB |

Energies

Energy Value Units
SCF Done: -6278.78664515 Eh

Energy Value Units
HF -6278.7866451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 1.0398 -2.6980 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3147 -182.4341 -202.9817 7.0472 9.0166 -6.4567

JOB |

Energies

Energy Value Units
SCF Done: -6278.78664515 Eh

Energy Value Units
HF -6278.7866451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5514 1.0398 -2.6980 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3147 -182.4341 -202.9817 7.0472 9.0166 -6.4567

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87315747 Eh

Energy Value Units
HF -6278.8731575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5673 0.9424 -2.6705 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4696 -181.7802 -202.7345 7.5403 9.1499 -6.3606

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