GENERAL INFO

Title: Permethrin_trans_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452814
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: -1958.69042046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 2.5391 -2.1370 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0678 -163.2092 -166.2782 -1.2322 -6.1845 -0.7153

JOB |

Energies

Energy Value Units
SCF Done: -1958.69042046 Eh
Zero-point correction 0.360573 Eh
Thermal correction to Energy 0.385130 Eh
Thermal correction to Enthalpy 0.386074 Eh
Thermal correction to Gibbs Free Energy 0.301926 Eh
Sum of electronic and zero-point Energies -1958.329847 Eh
Sum of electronic and thermal Energies -1958.305290 Eh
Sum of electronic and thermal Enthalpies -1958.304346 Eh
Sum of electronic and thermal Free Energies -1958.388494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 2.5391 -2.1370 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0678 -163.2092 -166.2782 -1.2322 -6.1845 -0.7153

JOB |

Energies

Energy Value Units
SCF Done: -1958.69042046 Eh

Energy Value Units
HF -1958.6904205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 2.5391 -2.1370 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0678 -163.2092 -166.2782 -1.2322 -6.1845 -0.7153

JOB |

Energies

Energy Value Units
SCF Done: -1958.69042046 Eh

Energy Value Units
HF -1958.6904205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 2.5391 -2.1370 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0678 -163.2092 -166.2782 -1.2322 -6.1845 -0.7153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1958.77462256 Eh

Energy Value Units
HF -1958.7746226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 2.4189 -2.1250 3.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5985 -162.9343 -165.8281 -0.8170 -5.6820 -0.9982

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