GENERAL INFO

Title: Alphacypermethrin_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452318
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: -2050.94348271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 3.8030 -1.2113 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2622 -175.7438 -184.7136 -0.2521 -11.4687 16.0900

JOB |

Energies

Energy Value Units
SCF Done: -2050.94348271 Eh
Zero-point correction 0.358749 Eh
Thermal correction to Energy 0.385138 Eh
Thermal correction to Enthalpy 0.386082 Eh
Thermal correction to Gibbs Free Energy 0.296914 Eh
Sum of electronic and zero-point Energies -2050.584734 Eh
Sum of electronic and thermal Energies -2050.558345 Eh
Sum of electronic and thermal Enthalpies -2050.557401 Eh
Sum of electronic and thermal Free Energies -2050.646569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 3.8030 -1.2113 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2622 -175.7437 -184.7136 -0.2521 -11.4687 16.0900

JOB |

Energies

Energy Value Units
SCF Done: -2050.94348271 Eh

Energy Value Units
HF -2050.9434827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 3.8030 -1.2113 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2622 -175.7438 -184.7136 -0.2521 -11.4687 16.0900

JOB |

Energies

Energy Value Units
SCF Done: -2050.94348271 Eh

Energy Value Units
HF -2050.9434827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 3.8030 -1.2113 4.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2622 -175.7438 -184.7136 -0.2521 -11.4687 16.0900

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03409782 Eh

Energy Value Units
HF -2051.0340978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3552 3.8223 -1.2483 4.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9376 -175.9000 -184.2200 0.2462 -11.5937 15.7827

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