GENERAL INFO

Title: Cypermethrin_beta_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452500
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
2.3973 0.0568 0.6887 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3944 -181.7750 -180.0699 17.8433 -15.2324 5.7758

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 0.297507 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 -2050.560348 Eh
Sum of electronic and thermal Free Energies -2050.648757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3973 0.0568 0.6887 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3944 -181.7750 -180.0699 17.8433 -15.2324 5.7758

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
2.3973 0.0568 0.6887 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3944 -181.7750 -180.0699 17.8433 -15.2324 5.7758

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
2.3973 0.0568 0.6887 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3944 -181.7750 -180.0699 17.8433 -15.2324 5.7758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03689061 Eh

Energy Value Units
HF -2051.0368906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4357 -0.0563 0.6515 2.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1565 -181.1227 -179.6241 18.1068 -14.7853 5.6530

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