GENERAL INFO

Title: Tefluthrin_cis_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452930
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: -1966.25380526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9700 -1.3798 1.1141 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912

JOB |

Energies

Energy Value Units
SCF Done: -1966.25380526 Eh
Zero-point correction 0.285136 Eh
Thermal correction to Energy 0.311613 Eh
Thermal correction to Enthalpy 0.312557 Eh
Thermal correction to Gibbs Free Energy 0.226202 Eh
Sum of electronic and zero-point Energies -1965.968669 Eh
Sum of electronic and thermal Energies -1965.942192 Eh
Sum of electronic and thermal Enthalpies -1965.941248 Eh
Sum of electronic and thermal Free Energies -1966.027604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9700 -1.3798 1.1141 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912

JOB |

Energies

Energy Value Units
SCF Done: -1966.25380526 Eh

Energy Value Units
HF -1966.2538053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9700 -1.3798 1.1141 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912

JOB |

Energies

Energy Value Units
SCF Done: -1966.25380526 Eh

Energy Value Units
HF -1966.2538053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9700 -1.3798 1.1141 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.35806957 Eh

Energy Value Units
HF -1966.3580696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8907 -1.3340 1.1084 3.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7650 -159.3604 -171.0361 -0.1673 -0.4326 1.4534

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