GENERAL INFO

Title: Cypermethrin_theta_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452514
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: -2050.94380357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 -4.3680 -1.7915 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8224 -195.7080 -173.8073 3.1519 4.7172 -1.0763

JOB |

Energies

Energy Value Units
SCF Done: -2050.94380357 Eh
Zero-point correction 0.358491 Eh
Thermal correction to Energy 0.384982 Eh
Thermal correction to Enthalpy 0.385926 Eh
Thermal correction to Gibbs Free Energy 0.296055 Eh
Sum of electronic and zero-point Energies -2050.585313 Eh
Sum of electronic and thermal Energies -2050.558822 Eh
Sum of electronic and thermal Enthalpies -2050.557878 Eh
Sum of electronic and thermal Free Energies -2050.647748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 -4.3680 -1.7915 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8225 -195.7080 -173.8073 3.1519 4.7172 -1.0763

JOB |

Energies

Energy Value Units
SCF Done: -2050.94380357 Eh

Energy Value Units
HF -2050.9438036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 -4.3680 -1.7915 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8225 -195.7080 -173.8073 3.1519 4.7172 -1.0763

JOB |

Energies

Energy Value Units
SCF Done: -2050.94380357 Eh

Energy Value Units
HF -2050.9438036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5096 -4.3680 -1.7915 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8224 -195.7080 -173.8073 3.1519 4.7172 -1.0763

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03454697 Eh

Energy Value Units
HF -2051.034547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4782 -4.3954 -1.8059 4.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6443 -195.6970 -173.4146 2.5643 4.3193 -1.1694

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