GENERAL INFO

Title: Cypermethrin_beta_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452497
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: -2050.94678150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2607 -0.4994 -1.1077 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789

JOB |

Energies

Energy Value Units
SCF Done: -2050.94678150 Eh
Zero-point correction 0.358532 Eh
Thermal correction to Energy 0.384942 Eh
Thermal correction to Enthalpy 0.385886 Eh
Thermal correction to Gibbs Free Energy 0.298013 Eh
Sum of electronic and zero-point Energies -2050.588249 Eh
Sum of electronic and thermal Energies -2050.561840 Eh
Sum of electronic and thermal Enthalpies -2050.560896 Eh
Sum of electronic and thermal Free Energies -2050.648769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2607 -0.4994 -1.1077 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789

JOB |

Energies

Energy Value Units
SCF Done: -2050.94678150 Eh

Energy Value Units
HF -2050.9467815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2607 -0.4994 -1.1077 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789

JOB |

Energies

Energy Value Units
SCF Done: -2050.94678150 Eh

Energy Value Units
HF -2050.9467815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2607 -0.4994 -1.1077 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5728 -185.5760 -175.9486 20.7051 0.7649 -2.1789

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03739450 Eh

Energy Value Units
HF -2051.0373945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3099 -0.6077 -1.0849 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2790 -184.8934 -175.5706 20.9853 0.6826 -2.2130

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