GENERAL INFO

Title: Cypermethrin_theta_CONF226_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452512
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: -2050.94550213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2573 -1.4898 2.5541 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6626 -183.0887 -180.0750 20.6190 2.4682 10.3633

JOB |

Energies

Energy Value Units
SCF Done: -2050.94550213 Eh
Zero-point correction 0.358301 Eh
Thermal correction to Energy 0.384721 Eh
Thermal correction to Enthalpy 0.385665 Eh
Thermal correction to Gibbs Free Energy 0.297880 Eh
Sum of electronic and zero-point Energies -2050.587201 Eh
Sum of electronic and thermal Energies -2050.560781 Eh
Sum of electronic and thermal Enthalpies -2050.559837 Eh
Sum of electronic and thermal Free Energies -2050.647622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2573 -1.4898 2.5541 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6626 -183.0887 -180.0750 20.6190 2.4682 10.3633

JOB |

Energies

Energy Value Units
SCF Done: -2050.94550213 Eh

Energy Value Units
HF -2050.9455021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2573 -1.4898 2.5541 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6626 -183.0887 -180.0750 20.6190 2.4682 10.3633

JOB |

Energies

Energy Value Units
SCF Done: -2050.94550213 Eh

Energy Value Units
HF -2050.9455021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2573 -1.4898 2.5541 4.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6626 -183.0887 -180.0750 20.6190 2.4682 10.3633

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03545545 Eh

Energy Value Units
HF -2051.0354554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3081 -1.5947 2.4953 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9781 -182.2508 -179.4749 20.6255 2.3521 10.2016

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