GENERAL INFO

Title: Tralomethrin_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453007
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br4NO3
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: -11427.0979351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 1.9113 -1.1653 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780

JOB |

Energies

Energy Value Units
SCF Done: -11427.0979351 Eh
Zero-point correction 0.359711 Eh
Thermal correction to Energy 0.390279 Eh
Thermal correction to Enthalpy 0.391223 Eh
Thermal correction to Gibbs Free Energy 0.292090 Eh
Sum of electronic and zero-point Energies -11426.738224 Eh
Sum of electronic and thermal Energies -11426.707656 Eh
Sum of electronic and thermal Enthalpies -11426.706712 Eh
Sum of electronic and thermal Free Energies -11426.805845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 1.9113 -1.1653 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780

JOB |

Energies

Energy Value Units
SCF Done: -11427.0979351 Eh

Energy Value Units
HF -11427.0979351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 1.9113 -1.1653 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780

JOB |

Energies

Energy Value Units
SCF Done: -11427.0979351 Eh

Energy Value Units
HF -11427.0979351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 1.9113 -1.1653 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2255 -232.3657 -226.2233 7.3182 -20.6271 19.1780

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.1895038 Eh

Energy Value Units
HF -11427.1895038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 1.9847 -1.2933 3.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.5632 -232.1317 -225.7830 7.8398 -20.6172 18.7198

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