GENERAL INFO

Title: Cypermethrin_theta_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452526
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0147 -0.0999 -5.3071 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0669 -189.6211 -175.0117 18.4120 -3.3848 11.2818

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929789 Eh
Zero-point correction 0.357866 Eh
Thermal correction to Energy 0.384201 Eh
Thermal correction to Enthalpy 0.385145 Eh
Thermal correction to Gibbs Free Energy 0.298356 Eh
Sum of electronic and zero-point Energies -2050.601432 Eh
Sum of electronic and thermal Energies -2050.575097 Eh
Sum of electronic and thermal Enthalpies -2050.574152 Eh
Sum of electronic and thermal Free Energies -2050.660942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0147 -0.0999 -5.3071 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0669 -189.6211 -175.0117 18.4120 -3.3848 11.2818

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929789 Eh

Energy Value Units
HF -2050.9592979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0147 -0.0999 -5.3071 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0669 -189.6211 -175.0117 18.4120 -3.3848 11.2818

JOB |

Energies

Energy Value Units
SCF Done: -2050.95929789 Eh

Energy Value Units
HF -2050.9592979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0147 -0.0999 -5.3071 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0669 -189.6211 -175.0117 18.4120 -3.3848 11.2818

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.04810491 Eh

Energy Value Units
HF -2051.0481049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 0.0458 -5.3794 5.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0365 -188.9465 -174.4753 18.9472 -3.9029 11.3895

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