GENERAL INFO

Title: Deltamethrin_trans_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452592
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: -6278.78696530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7803 0.6295 -2.8414 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8717 -187.3931 -200.5499 11.9338 3.0209 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -6278.78696530 Eh
Zero-point correction 0.357264 Eh
Thermal correction to Energy 0.384238 Eh
Thermal correction to Enthalpy 0.385182 Eh
Thermal correction to Gibbs Free Energy 0.294665 Eh
Sum of electronic and zero-point Energies -6278.429701 Eh
Sum of electronic and thermal Energies -6278.402727 Eh
Sum of electronic and thermal Enthalpies -6278.401783 Eh
Sum of electronic and thermal Free Energies -6278.492300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7803 0.6295 -2.8414 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8717 -187.3931 -200.5499 11.9338 3.0209 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -6278.78696530 Eh

Energy Value Units
HF -6278.7869653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7803 0.6295 -2.8414 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8717 -187.3931 -200.5499 11.9338 3.0209 -10.7975

JOB |

Energies

Energy Value Units
SCF Done: -6278.78696530 Eh

Energy Value Units
HF -6278.7869653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7803 0.6295 -2.8414 3.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8717 -187.3931 -200.5499 11.9338 3.0209 -10.7975

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87353132 Eh

Energy Value Units
HF -6278.8735313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8189 0.5381 -2.7825 3.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3302 -186.6214 -200.1736 12.2461 3.3402 -10.6830

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