GENERAL INFO

Title: Alphacypermethrin_CONF205_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452317
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: -2050.94391266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 -2.5296 -2.2136 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7881 -186.6885 -181.3478 -12.0843 0.0784 -23.3135

JOB |

Energies

Energy Value Units
SCF Done: -2050.94391266 Eh
Zero-point correction 0.358185 Eh
Thermal correction to Energy 0.384701 Eh
Thermal correction to Enthalpy 0.385645 Eh
Thermal correction to Gibbs Free Energy 0.297531 Eh
Sum of electronic and zero-point Energies -2050.585727 Eh
Sum of electronic and thermal Energies -2050.559212 Eh
Sum of electronic and thermal Enthalpies -2050.558268 Eh
Sum of electronic and thermal Free Energies -2050.646381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 -2.5296 -2.2136 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7881 -186.6885 -181.3478 -12.0843 0.0784 -23.3135

JOB |

Energies

Energy Value Units
SCF Done: -2050.94391266 Eh

Energy Value Units
HF -2050.9439127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 -2.5296 -2.2136 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7881 -186.6885 -181.3478 -12.0843 0.0784 -23.3135

JOB |

Energies

Energy Value Units
SCF Done: -2050.94391266 Eh

Energy Value Units
HF -2050.9439127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 -2.5296 -2.2136 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7881 -186.6885 -181.3478 -12.0843 0.0784 -23.3135

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03413958 Eh

Energy Value Units
HF -2051.0341396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7583 -2.6284 -2.3016 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9650 -186.4158 -181.0635 -11.8117 0.0662 -22.7998

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