GENERAL INFO

Title: Deltamethrin_cis_CONF341_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452578
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: -6278.78579915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 0.1922 1.9516 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5252 -190.2893 -188.5317 13.9195 12.4627 -13.4652

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579915 Eh
Zero-point correction 0.357166 Eh
Thermal correction to Energy 0.384053 Eh
Thermal correction to Enthalpy 0.384997 Eh
Thermal correction to Gibbs Free Energy 0.295325 Eh
Sum of electronic and zero-point Energies -6278.428633 Eh
Sum of electronic and thermal Energies -6278.401746 Eh
Sum of electronic and thermal Enthalpies -6278.400802 Eh
Sum of electronic and thermal Free Energies -6278.490474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 0.1922 1.9516 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5252 -190.2893 -188.5317 13.9195 12.4627 -13.4652

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579915 Eh

Energy Value Units
HF -6278.7857991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 0.1922 1.9516 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5252 -190.2892 -188.5317 13.9195 12.4627 -13.4652

JOB |

Energies

Energy Value Units
SCF Done: -6278.78579915 Eh

Energy Value Units
HF -6278.7857991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 0.1922 1.9516 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5252 -190.2892 -188.5317 13.9195 12.4627 -13.4652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87226238 Eh

Energy Value Units
HF -6278.8722624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9226 0.2467 1.9776 2.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2893 -189.6951 -188.3641 14.3678 12.6543 -12.8712

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