GENERAL INFO

Title: Tefluthrin_trans_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452944
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: -1966.25082473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9079 1.7322 2.0447 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0912 -168.2348 -160.7292 -15.7959 -0.3472 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082473 Eh
Zero-point correction 0.284889 Eh
Thermal correction to Energy 0.311802 Eh
Thermal correction to Enthalpy 0.312746 Eh
Thermal correction to Gibbs Free Energy 0.221571 Eh
Sum of electronic and zero-point Energies -1965.965935 Eh
Sum of electronic and thermal Energies -1965.939022 Eh
Sum of electronic and thermal Enthalpies -1965.938078 Eh
Sum of electronic and thermal Free Energies -1966.029253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9079 1.7322 2.0447 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0912 -168.2348 -160.7292 -15.7959 -0.3472 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082473 Eh

Energy Value Units
HF -1966.2508247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9079 1.7322 2.0447 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0912 -168.2348 -160.7292 -15.7959 -0.3472 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082473 Eh

Energy Value Units
HF -1966.2508247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9079 1.7322 2.0447 4.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0912 -168.2348 -160.7292 -15.7959 -0.3472 0.3523

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.35572675 Eh

Energy Value Units
HF -1966.3557267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7771 1.6066 2.0732 4.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7049 -166.7675 -160.1157 -14.9810 -0.4035 0.6032

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