GENERAL INFO

Title: Deltamethrin_trans_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452594
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: -6278.78709687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 -1.6777 2.7536 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5692 -195.6017 -190.1960 20.1106 0.8086 12.1926

JOB |

Energies

Energy Value Units
SCF Done: -6278.78709687 Eh
Zero-point correction 0.357060 Eh
Thermal correction to Energy 0.383980 Eh
Thermal correction to Enthalpy 0.384924 Eh
Thermal correction to Gibbs Free Energy 0.295411 Eh
Sum of electronic and zero-point Energies -6278.430037 Eh
Sum of electronic and thermal Energies -6278.403117 Eh
Sum of electronic and thermal Enthalpies -6278.402173 Eh
Sum of electronic and thermal Free Energies -6278.491686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 -1.6777 2.7536 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5692 -195.6017 -190.1960 20.1106 0.8087 12.1926

JOB |

Energies

Energy Value Units
SCF Done: -6278.78709687 Eh

Energy Value Units
HF -6278.7870969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 -1.6777 2.7536 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5692 -195.6017 -190.1960 20.1106 0.8086 12.1926

JOB |

Energies

Energy Value Units
SCF Done: -6278.78709687 Eh

Energy Value Units
HF -6278.7870969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 -1.6777 2.7536 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5692 -195.6017 -190.1960 20.1106 0.8086 12.1926

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.87336012 Eh

Energy Value Units
HF -6278.8733601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0296 -1.7646 2.7250 4.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2368 -194.7374 -189.7128 20.2848 0.6713 11.9467

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