GENERAL INFO

Title: Cypermethrin_beta_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452501
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Cl2NO3
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: -2050.94626393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 0.0571 0.6891 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782

JOB |

Energies

Energy Value Units
SCF Done: -2050.94626393 Eh
Zero-point correction 0.358567 Eh
Thermal correction to Energy 0.384972 Eh
Thermal correction to Enthalpy 0.385916 Eh
Thermal correction to Gibbs Free Energy 0.297506 Eh
Sum of electronic and zero-point Energies -2050.587697 Eh
Sum of electronic and thermal Energies -2050.561292 Eh
Sum of electronic and thermal Enthalpies -2050.560347 Eh
Sum of electronic and thermal Free Energies -2050.648758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 0.0571 0.6891 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782

JOB |

Energies

Energy Value Units
SCF Done: -2050.94626393 Eh

Energy Value Units
HF -2050.9462639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 0.0571 0.6891 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782

JOB |

Energies

Energy Value Units
SCF Done: -2050.94626393 Eh

Energy Value Units
HF -2050.9462639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 0.0571 0.6891 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3943 -181.7734 -180.0715 17.8417 -15.2349 5.7782

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03689084 Eh

Energy Value Units
HF -2051.0368908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4356 -0.0560 0.6518 2.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1562 -181.1211 -179.6257 18.1052 -14.7878 5.6554

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