GENERAL INFO

Title: Tralomethrin_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453005
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: -11427.0986070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4007 2.6682 1.5179 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3318 -241.3657 -223.7789 19.5259 -6.6726 -3.6459

JOB |

Energies

Energy Value Units
SCF Done: -11427.0986070 Eh
Zero-point correction 0.359797 Eh
Thermal correction to Energy 0.390208 Eh
Thermal correction to Enthalpy 0.391152 Eh
Thermal correction to Gibbs Free Energy 0.293291 Eh
Sum of electronic and zero-point Energies -11426.738809 Eh
Sum of electronic and thermal Energies -11426.708399 Eh
Sum of electronic and thermal Enthalpies -11426.707455 Eh
Sum of electronic and thermal Free Energies -11426.805316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4007 2.6682 1.5179 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3318 -241.3657 -223.7789 19.5259 -6.6726 -3.6459

JOB |

Energies

Energy Value Units
SCF Done: -11427.0986070 Eh

Energy Value Units
HF -11427.098607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4007 2.6682 1.5179 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3318 -241.3657 -223.7789 19.5259 -6.6726 -3.6459

JOB |

Energies

Energy Value Units
SCF Done: -11427.0986070 Eh

Energy Value Units
HF -11427.098607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4007 2.6682 1.5179 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3318 -241.3657 -223.7789 19.5259 -6.6726 -3.6459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.1899583 Eh

Energy Value Units
HF -11427.1899583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 2.7693 1.4004 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5797 -240.7618 -223.2485 19.9770 -6.6168 -3.8407

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