GENERAL INFO

Title: Cyhalothrin_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452453
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.47657123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.7920 -2.2453 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232

JOB |

Energies

Energy Value Units
SCF Done: -1928.47657123 Eh
Zero-point correction 0.372456 Eh
Thermal correction to Energy 0.401323 Eh
Thermal correction to Enthalpy 0.402267 Eh
Thermal correction to Gibbs Free Energy 0.308363 Eh
Sum of electronic and zero-point Energies -1928.104115 Eh
Sum of electronic and thermal Energies -1928.075248 Eh
Sum of electronic and thermal Enthalpies -1928.074304 Eh
Sum of electronic and thermal Free Energies -1928.168209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.7920 -2.2453 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232

JOB |

Energies

Energy Value Units
SCF Done: -1928.47657123 Eh

Energy Value Units
HF -1928.4765712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.7920 -2.2453 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232

JOB |

Energies

Energy Value Units
SCF Done: -1928.47657123 Eh

Energy Value Units
HF -1928.4765712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.7920 -2.2453 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7089 -181.2762 -199.4459 10.1630 10.2119 -6.5232

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58282584 Eh

Energy Value Units
HF -1928.5828258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 1.6051 -2.2595 2.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8313 -180.5086 -198.9466 10.3726 10.1637 -6.3501

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