GENERAL INFO

Title: Cypermethrin_beta_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452498
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: -2050.94678217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 -0.5141 -1.1073 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553

JOB |

Energies

Energy Value Units
SCF Done: -2050.94678217 Eh
Zero-point correction 0.358529 Eh
Thermal correction to Energy 0.384943 Eh
Thermal correction to Enthalpy 0.385887 Eh
Thermal correction to Gibbs Free Energy 0.297960 Eh
Sum of electronic and zero-point Energies -2050.588253 Eh
Sum of electronic and thermal Energies -2050.561839 Eh
Sum of electronic and thermal Enthalpies -2050.560895 Eh
Sum of electronic and thermal Free Energies -2050.648822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 -0.5141 -1.1073 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553

JOB |

Energies

Energy Value Units
SCF Done: -2050.94678217 Eh

Energy Value Units
HF -2050.9467822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 -0.5141 -1.1073 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553

JOB |

Energies

Energy Value Units
SCF Done: -2050.94678217 Eh

Energy Value Units
HF -2050.9467822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 -0.5141 -1.1073 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03739881 Eh

Energy Value Units
HF -2051.0373988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3134 -0.6230 -1.0855 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1634 -185.0219 -175.5615 20.9888 0.6279 -2.2863

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