GENERAL INFO

Title: Cypermethrin_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452483
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: -2050.94541107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -0.7933 2.7022 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5515 -174.5396 -191.8014 -8.2471 -6.9596 -6.9297

JOB |

Energies

Energy Value Units
SCF Done: -2050.94541107 Eh
Zero-point correction 0.358458 Eh
Thermal correction to Energy 0.384931 Eh
Thermal correction to Enthalpy 0.385875 Eh
Thermal correction to Gibbs Free Energy 0.297404 Eh
Sum of electronic and zero-point Energies -2050.586953 Eh
Sum of electronic and thermal Energies -2050.560480 Eh
Sum of electronic and thermal Enthalpies -2050.559536 Eh
Sum of electronic and thermal Free Energies -2050.648007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -0.7933 2.7022 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5515 -174.5396 -191.8014 -8.2471 -6.9596 -6.9297

JOB |

Energies

Energy Value Units
SCF Done: -2050.94541107 Eh

Energy Value Units
HF -2050.9454111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -0.7933 2.7022 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5515 -174.5396 -191.8014 -8.2471 -6.9596 -6.9297

JOB |

Energies

Energy Value Units
SCF Done: -2050.94541107 Eh

Energy Value Units
HF -2050.9454111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -0.7933 2.7022 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5515 -174.5396 -191.8014 -8.2471 -6.9596 -6.9297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03572040 Eh

Energy Value Units
HF -2051.0357204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7975 -0.6716 2.6622 3.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3232 -173.9419 -191.3879 -8.6129 -7.0770 -6.8584

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