GENERAL INFO

Title: Tefluthrin_cis_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452931
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: -1966.25043936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3716 2.8196 1.9751 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3148 -165.9651 -159.6779 15.2678 2.4278 4.5825

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Energies

Energy Value Units
SCF Done: -1966.25043936 Eh
Zero-point correction 0.285033 Eh
Thermal correction to Energy 0.311871 Eh
Thermal correction to Enthalpy 0.312815 Eh
Thermal correction to Gibbs Free Energy 0.222032 Eh
Sum of electronic and zero-point Energies -1965.965407 Eh
Sum of electronic and thermal Energies -1965.938569 Eh
Sum of electronic and thermal Enthalpies -1965.937625 Eh
Sum of electronic and thermal Free Energies -1966.028408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3716 2.8196 1.9751 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3148 -165.9651 -159.6779 15.2678 2.4277 4.5825

JOB |

Energies

Energy Value Units
SCF Done: -1966.25043936 Eh

Energy Value Units
HF -1966.2504394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3716 2.8196 1.9751 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3148 -165.9651 -159.6779 15.2678 2.4277 4.5825

JOB |

Energies

Energy Value Units
SCF Done: -1966.25043936 Eh

Energy Value Units
HF -1966.2504394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3716 2.8196 1.9751 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3148 -165.9651 -159.6779 15.2678 2.4277 4.5825

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1966.35516402 Eh

Energy Value Units
HF -1966.355164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2658 2.6996 1.9280 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0211 -164.4964 -159.1060 14.4989 2.2078 4.3085

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