GENERAL INFO

Title: Alphacypermethrin_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452319
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: -2050.94348269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 3.8016 -1.2104 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2537 -175.7511 -184.7140 -0.2530 -11.4712 16.0889

JOB |

Energies

Energy Value Units
SCF Done: -2050.94348269 Eh
Zero-point correction 0.358749 Eh
Thermal correction to Energy 0.385137 Eh
Thermal correction to Enthalpy 0.386081 Eh
Thermal correction to Gibbs Free Energy 0.296935 Eh
Sum of electronic and zero-point Energies -2050.584733 Eh
Sum of electronic and thermal Energies -2050.558346 Eh
Sum of electronic and thermal Enthalpies -2050.557402 Eh
Sum of electronic and thermal Free Energies -2050.646548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 3.8016 -1.2104 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2537 -175.7510 -184.7140 -0.2530 -11.4712 16.0889

JOB |

Energies

Energy Value Units
SCF Done: -2050.94348269 Eh

Energy Value Units
HF -2050.9434827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 3.8016 -1.2104 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2537 -175.7511 -184.7140 -0.2530 -11.4712 16.0889

JOB |

Energies

Energy Value Units
SCF Done: -2050.94348269 Eh

Energy Value Units
HF -2050.9434827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 3.8016 -1.2104 4.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2537 -175.7511 -184.7140 -0.2530 -11.4712 16.0889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03409688 Eh

Energy Value Units
HF -2051.0340969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3550 3.8209 -1.2474 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9301 -175.9071 -184.2200 0.2454 -11.5962 15.7814

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