GENERAL INFO

Title: Cypermethrin_zeta_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452531
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: -2050.94425644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0799 4.0220 -1.1946 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2144 -179.9538 -185.4625 -2.9535 -11.1970 13.5334

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425644 Eh
Zero-point correction 0.358569 Eh
Thermal correction to Energy 0.385037 Eh
Thermal correction to Enthalpy 0.385981 Eh
Thermal correction to Gibbs Free Energy 0.296065 Eh
Sum of electronic and zero-point Energies -2050.585688 Eh
Sum of electronic and thermal Energies -2050.559220 Eh
Sum of electronic and thermal Enthalpies -2050.558276 Eh
Sum of electronic and thermal Free Energies -2050.648192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0799 4.0220 -1.1946 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2144 -179.9538 -185.4625 -2.9535 -11.1970 13.5334

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425644 Eh

Energy Value Units
HF -2050.9442564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0799 4.0220 -1.1946 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2144 -179.9538 -185.4625 -2.9535 -11.1970 13.5334

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425644 Eh

Energy Value Units
HF -2050.9442564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0799 4.0220 -1.1946 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2144 -179.9538 -185.4625 -2.9535 -11.1970 13.5334

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03502062 Eh

Energy Value Units
HF -2051.0350206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0459 4.0346 -1.2441 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0421 -179.9191 -185.0177 -2.2135 -11.0911 13.3243

Report data Creative Commons License
This HTML file Creative Commons License