GENERAL INFO

Title: Tefluthrin_trans_CONF86_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452946
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: -1966.25082053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 1.7295 2.0955 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082053 Eh
Zero-point correction 0.284877 Eh
Thermal correction to Energy 0.311798 Eh
Thermal correction to Enthalpy 0.312742 Eh
Thermal correction to Gibbs Free Energy 0.221464 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 -1966.029356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 1.7295 2.0955 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082053 Eh

Energy Value Units
HF -1966.2508205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 1.7295 2.0956 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082053 Eh

Energy Value Units
HF -1966.2508205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 1.7295 2.0956 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.35571899 Eh

Energy Value Units
HF -1966.355719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7442 1.6043 2.1195 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0743 -166.7484 -160.0380 -14.9649 -0.0999 0.5292

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