GENERAL INFO

Title: Cypermethrin_beta_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452499
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: -2050.94626387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3969 0.0615 0.6939 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939

JOB |

Energies

Energy Value Units
SCF Done: -2050.94626387 Eh
Zero-point correction 0.358566 Eh
Thermal correction to Energy 0.384972 Eh
Thermal correction to Enthalpy 0.385916 Eh
Thermal correction to Gibbs Free Energy 0.297501 Eh
Sum of electronic and zero-point Energies -2050.587698 Eh
Sum of electronic and thermal Energies -2050.561292 Eh
Sum of electronic and thermal Enthalpies -2050.560348 Eh
Sum of electronic and thermal Free Energies -2050.648762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3969 0.0615 0.6939 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939

JOB |

Energies

Energy Value Units
SCF Done: -2050.94626387 Eh

Energy Value Units
HF -2050.9462639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3969 0.0615 0.6939 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939

JOB |

Energies

Energy Value Units
SCF Done: -2050.94626387 Eh

Energy Value Units
HF -2050.9462639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3969 0.0615 0.6939 2.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3890 -181.7564 -180.0851 17.8205 -15.2675 5.7939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03689128 Eh

Energy Value Units
HF -2051.0368913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4353 -0.0518 0.6567 2.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1498 -181.1043 -179.6396 18.0845 -14.8198 5.6710

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