GENERAL INFO

Title: Tefluthrin_trans_CONF90_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452948
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: -1966.25082474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9065 -1.7308 2.0456 4.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0947 -168.2372 -160.7209 -15.8054 0.3553 -0.3602

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082474 Eh
Zero-point correction 0.284890 Eh
Thermal correction to Energy 0.311803 Eh
Thermal correction to Enthalpy 0.312747 Eh
Thermal correction to Gibbs Free Energy 0.221568 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 -1966.029257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9066 -1.7308 2.0456 4.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0947 -168.2372 -160.7209 -15.8055 0.3553 -0.3602

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082474 Eh

Energy Value Units
HF -1966.2508247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9065 -1.7308 2.0456 4.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0947 -168.2372 -160.7209 -15.8054 0.3553 -0.3602

JOB |

Energies

Energy Value Units
SCF Done: -1966.25082474 Eh

Energy Value Units
HF -1966.2508247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9065 -1.7308 2.0456 4.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0948 -168.2372 -160.7209 -15.8054 0.3553 -0.3602

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1966.35572700 Eh

Energy Value Units
HF -1966.355727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7757 -1.6052 2.0741 4.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7081 -166.7701 -160.1076 -14.9896 0.4112 -0.6107

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