GENERAL INFO

Title: Tefluthrin_trans_CONF88_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452947
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: -1966.25082048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7233 2.0951 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5349 -168.2058 -160.6364 -15.7899 -0.0215 0.2513

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082048 Eh
Zero-point correction 0.284877 Eh
Thermal correction to Energy 0.311797 Eh
Thermal correction to Enthalpy 0.312741 Eh
Thermal correction to Gibbs Free Energy 0.221467 Eh
Sum of electronic and zero-point Energies -1965.965944 Eh
Sum of electronic and thermal Energies -1965.939024 Eh
Sum of electronic and thermal Enthalpies -1965.938080 Eh
Sum of electronic and thermal Free Energies -1966.029353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7233 2.0951 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5349 -168.2058 -160.6364 -15.7899 -0.0215 0.2513

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082048 Eh

Energy Value Units
HF -1966.2508205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7233 2.0951 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5349 -168.2058 -160.6364 -15.7899 -0.0215 0.2513

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082048 Eh

Energy Value Units
HF -1966.2508205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8730 1.7233 2.0951 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5349 -168.2058 -160.6364 -15.7899 -0.0215 0.2513

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.35571864 Eh

Energy Value Units
HF -1966.3557186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7454 1.5987 2.1193 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0938 -166.7425 -160.0435 -14.9751 -0.1108 0.5162

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