GENERAL INFO

Title: Tefluthrin_trans_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452945
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H14ClF7O2
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: -1966.25082060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7252 2.0962 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5294 -168.2039 -160.6338 -15.7938 -0.0249 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082060 Eh
Zero-point correction 0.284878 Eh
Thermal correction to Energy 0.311797 Eh
Thermal correction to Enthalpy 0.312741 Eh
Thermal correction to Gibbs Free Energy 0.221478 Eh
Sum of electronic and zero-point Energies -1965.965943 Eh
Sum of electronic and thermal Energies -1965.939023 Eh
Sum of electronic and thermal Enthalpies -1965.938079 Eh
Sum of electronic and thermal Free Energies -1966.029343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7252 2.0962 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5294 -168.2039 -160.6338 -15.7938 -0.0249 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082060 Eh

Energy Value Units
HF -1966.2508206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7252 2.0962 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5295 -168.2039 -160.6338 -15.7938 -0.0249 0.2545

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082060 Eh

Energy Value Units
HF -1966.2508206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7252 2.0962 4.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5295 -168.2039 -160.6338 -15.7938 -0.0249 0.2545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.35571873 Eh

Energy Value Units
HF -1966.3557187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7453 1.6002 2.1202 4.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0896 -166.7401 -160.0412 -14.9806 -0.1148 0.5193

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