GENERAL INFO

Title: Fluvalinate-tau_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452704
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H22ClF3N2O3
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: -2099.46958379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1114 -2.5704 1.3116 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7290 -217.9092 -207.0319 -23.0010 -4.2071 -2.6485

JOB |

Energies

Energy Value Units
SCF Done: -2099.46958379 Eh
Zero-point correction 0.431432 Eh
Thermal correction to Energy 0.463499 Eh
Thermal correction to Enthalpy 0.464444 Eh
Thermal correction to Gibbs Free Energy 0.364214 Eh
Sum of electronic and zero-point Energies -2099.038151 Eh
Sum of electronic and thermal Energies -2099.006084 Eh
Sum of electronic and thermal Enthalpies -2099.005140 Eh
Sum of electronic and thermal Free Energies -2099.105370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1114 -2.5704 1.3116 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7290 -217.9092 -207.0319 -23.0010 -4.2071 -2.6485

JOB |

Energies

Energy Value Units
SCF Done: -2099.46958379 Eh

Energy Value Units
HF -2099.4695838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1114 -2.5704 1.3116 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7290 -217.9092 -207.0319 -23.0010 -4.2071 -2.6485

JOB |

Energies

Energy Value Units
SCF Done: -2099.46958379 Eh

Energy Value Units
HF -2099.4695838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1114 -2.5704 1.3116 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7290 -217.9092 -207.0319 -23.0010 -4.2071 -2.6485

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.58749626 Eh

Energy Value Units
HF -2099.5874963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9346 -2.5924 1.2131 3.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5898 -217.1627 -206.6944 -23.1484 -3.9450 -2.2214

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