GENERAL INFO

Title: Tralomethrin_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453006
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: -11427.0996996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -2.2629 3.0234 3.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0312 -242.9879 -235.6270 -1.9504 1.2441 9.2656

JOB |

Energies

Energy Value Units
SCF Done: -11427.0996996 Eh
Zero-point correction 0.359881 Eh
Thermal correction to Energy 0.390211 Eh
Thermal correction to Enthalpy 0.391155 Eh
Thermal correction to Gibbs Free Energy 0.294354 Eh
Sum of electronic and zero-point Energies -11426.739819 Eh
Sum of electronic and thermal Energies -11426.709489 Eh
Sum of electronic and thermal Enthalpies -11426.708544 Eh
Sum of electronic and thermal Free Energies -11426.805346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -2.2629 3.0234 3.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0312 -242.9879 -235.6270 -1.9504 1.2441 9.2656

JOB |

Energies

Energy Value Units
SCF Done: -11427.0996996 Eh

Energy Value Units
HF -11427.0996996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -2.2629 3.0234 3.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0312 -242.9879 -235.6270 -1.9504 1.2441 9.2656

JOB |

Energies

Energy Value Units
SCF Done: -11427.0996996 Eh

Energy Value Units
HF -11427.0996996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -2.2629 3.0234 3.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0312 -242.9879 -235.6270 -1.9504 1.2441 9.2656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -11427.1909831 Eh

Energy Value Units
HF -11427.1909831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 -2.2915 2.9436 3.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1302 -242.8859 -235.1607 -1.7227 1.0162 9.3236

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