GENERAL INFO

Title: Alphacypermethrin_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452320
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: -2050.94567862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -3.2093 -0.2133 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2679 -182.1914 -179.8012 -17.8223 3.9445 10.7656

JOB |

Energies

Energy Value Units
SCF Done: -2050.94567862 Eh
Zero-point correction 0.358510 Eh
Thermal correction to Energy 0.384087 Eh
Thermal correction to Enthalpy 0.385031 Eh
Thermal correction to Gibbs Free Energy 0.300091 Eh
Sum of electronic and zero-point Energies -2050.587169 Eh
Sum of electronic and thermal Energies -2050.561592 Eh
Sum of electronic and thermal Enthalpies -2050.560648 Eh
Sum of electronic and thermal Free Energies -2050.645587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -3.2093 -0.2133 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2679 -182.1914 -179.8012 -17.8223 3.9445 10.7656

JOB |

Energies

Energy Value Units
SCF Done: -2050.94567862 Eh

Energy Value Units
HF -2050.9456786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -3.2093 -0.2133 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2680 -182.1914 -179.8012 -17.8223 3.9445 10.7656

JOB |

Energies

Energy Value Units
SCF Done: -2050.94567862 Eh

Energy Value Units
HF -2050.9456786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -3.2093 -0.2133 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2680 -182.1914 -179.8012 -17.8223 3.9445 10.7656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03583357 Eh

Energy Value Units
HF -2051.0358336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -3.2389 -0.1134 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5111 -182.1022 -179.2769 -18.0398 3.7198 10.2588

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