GENERAL INFO

Title: Alphacypermethrin_CONF595_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452321
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: -2050.94405607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 -4.4669 1.2538 5.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7767 -193.6472 -176.7466 -4.2335 4.0504 -6.8537

JOB |

Energies

Energy Value Units
SCF Done: -2050.94405607 Eh
Zero-point correction 0.358765 Eh
Thermal correction to Energy 0.385067 Eh
Thermal correction to Enthalpy 0.386011 Eh
Thermal correction to Gibbs Free Energy 0.298083 Eh
Sum of electronic and zero-point Energies -2050.585291 Eh
Sum of electronic and thermal Energies -2050.558989 Eh
Sum of electronic and thermal Enthalpies -2050.558045 Eh
Sum of electronic and thermal Free Energies -2050.645973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 -4.4669 1.2538 5.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7767 -193.6472 -176.7466 -4.2335 4.0504 -6.8537

JOB |

Energies

Energy Value Units
SCF Done: -2050.94405607 Eh

Energy Value Units
HF -2050.9440561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 -4.4669 1.2538 5.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7767 -193.6472 -176.7466 -4.2335 4.0504 -6.8537

JOB |

Energies

Energy Value Units
SCF Done: -2050.94405607 Eh

Energy Value Units
HF -2050.9440561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3491 -4.4669 1.2538 5.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7767 -193.6472 -176.7466 -4.2335 4.0504 -6.8537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.03469902 Eh

Energy Value Units
HF -2051.034699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3010 -4.4737 1.1922 5.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5888 -193.7064 -176.2335 -3.6430 4.2201 -6.7277

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