GENERAL INFO

Title: Permethrin_trans_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H20Cl2O3
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: -1958.69052502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -2.7332 -1.4784 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1128 -162.8114 -167.8720 -1.4691 3.8971 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052502 Eh
Zero-point correction 0.360530 Eh
Thermal correction to Energy 0.385051 Eh
Thermal correction to Enthalpy 0.385995 Eh
Thermal correction to Gibbs Free Energy 0.302641 Eh
Sum of electronic and zero-point Energies -1958.329995 Eh
Sum of electronic and thermal Energies -1958.305474 Eh
Sum of electronic and thermal Enthalpies -1958.304530 Eh
Sum of electronic and thermal Free Energies -1958.387884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -2.7332 -1.4784 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1128 -162.8114 -167.8720 -1.4691 3.8971 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052502 Eh

Energy Value Units
HF -1958.690525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -2.7332 -1.4784 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1128 -162.8114 -167.8720 -1.4691 3.8971 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -1958.69052502 Eh

Energy Value Units
HF -1958.690525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 -2.7332 -1.4784 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1128 -162.8114 -167.8720 -1.4691 3.8971 1.3398

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77476359 Eh

Energy Value Units
HF -1958.7747636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2338 -2.6218 -1.5112 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9142 -162.4329 -167.3879 -1.0748 3.4926 1.5439

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