GENERAL INFO

Title: Cypermethrin_theta_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452516
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: -2050.94425645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 4.0218 -1.1944 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2202 -179.9486 -185.4621 -2.9499 -11.2008 13.5345

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425645 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 0.296066 Eh
Sum of electronic and zero-point Energies -2050.585687 Eh
Sum of electronic and thermal Energies -2050.559219 Eh
Sum of electronic and thermal Enthalpies -2050.558275 Eh
Sum of electronic and thermal Free Energies -2050.648191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 4.0218 -1.1944 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2202 -179.9486 -185.4621 -2.9499 -11.2008 13.5345

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425645 Eh

Energy Value Units
HF -2050.9442565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 4.0218 -1.1944 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2202 -179.9486 -185.4621 -2.9499 -11.2008 13.5345

JOB |

Energies

Energy Value Units
SCF Done: -2050.94425645 Eh

Energy Value Units
HF -2050.9442565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 4.0218 -1.1944 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2202 -179.9486 -185.4621 -2.9499 -11.2008 13.5345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03502082 Eh

Energy Value Units
HF -2051.0350208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0453 4.0344 -1.2439 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0477 -179.9140 -185.0174 -2.2100 -11.0948 13.3253

Report data Creative Commons License
This HTML file Creative Commons License