GENERAL INFO

Title: Tefluthrin_cis_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452929
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: -1966.25345227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3911 -1.8022 1.1581 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5410 -162.9133 -171.9579 2.3565 0.7837 -4.6537

JOB |

Energies

Energy Value Units
SCF Done: -1966.25345227 Eh
Zero-point correction 0.285300 Eh
Thermal correction to Energy 0.311848 Eh
Thermal correction to Enthalpy 0.312792 Eh
Thermal correction to Gibbs Free Energy 0.225528 Eh
Sum of electronic and zero-point Energies -1965.968153 Eh
Sum of electronic and thermal Energies -1965.941604 Eh
Sum of electronic and thermal Enthalpies -1965.940660 Eh
Sum of electronic and thermal Free Energies -1966.027924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3911 -1.8022 1.1581 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5410 -162.9133 -171.9579 2.3565 0.7837 -4.6537

JOB |

Energies

Energy Value Units
SCF Done: -1966.25345227 Eh

Energy Value Units
HF -1966.2534523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3911 -1.8022 1.1581 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5410 -162.9133 -171.9579 2.3565 0.7837 -4.6537

JOB |

Energies

Energy Value Units
SCF Done: -1966.25345227 Eh

Energy Value Units
HF -1966.2534523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3911 -1.8022 1.1581 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5410 -162.9133 -171.9579 2.3565 0.7837 -4.6537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.35815343 Eh

Energy Value Units
HF -1966.3581534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3186 -1.7364 1.1453 3.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4872 -161.9359 -170.3753 2.4231 0.6668 -4.5983

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