GENERAL INFO

Title: Bifenthrin_cis_CONF277_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452335
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H22ClF3O2
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: -1800.31469621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 2.6310 1.9116 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1596 -175.4963 -181.3200 -3.3850 -7.5765 -1.8119

JOB |

Energies

Energy Value Units
SCF Done: -1800.31469621 Eh
Zero-point correction 0.398985 Eh
Thermal correction to Energy 0.426231 Eh
Thermal correction to Enthalpy 0.427175 Eh
Thermal correction to Gibbs Free Energy 0.338716 Eh
Sum of electronic and zero-point Energies -1799.915712 Eh
Sum of electronic and thermal Energies -1799.888465 Eh
Sum of electronic and thermal Enthalpies -1799.887521 Eh
Sum of electronic and thermal Free Energies -1799.975980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 2.6310 1.9116 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1596 -175.4963 -181.3200 -3.3850 -7.5765 -1.8119

JOB |

Energies

Energy Value Units
SCF Done: -1800.31469621 Eh

Energy Value Units
HF -1800.3146962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 2.6310 1.9116 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1596 -175.4963 -181.3200 -3.3850 -7.5765 -1.8119

JOB |

Energies

Energy Value Units
SCF Done: -1800.31469621 Eh

Energy Value Units
HF -1800.3146962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5854 2.6310 1.9116 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1596 -175.4963 -181.3200 -3.3850 -7.5765 -1.8119

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41030414 Eh

Energy Value Units
HF -1800.4103041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5475 2.5235 1.8635 3.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3360 -174.9679 -180.6780 -3.2993 -7.4332 -1.5700

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