GENERAL INFO

Title: Fluvalinate-tau_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452703
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: -2099.46958368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1105 -2.5715 1.3094 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7521 -217.8824 -207.0373 -22.9892 -4.2186 -2.6540

JOB |

Energies

Energy Value Units
SCF Done: -2099.46958368 Eh
Zero-point correction 0.431439 Eh
Thermal correction to Energy 0.463505 Eh
Thermal correction to Enthalpy 0.464449 Eh
Thermal correction to Gibbs Free Energy 0.364227 Eh
Sum of electronic and zero-point Energies -2099.038145 Eh
Sum of electronic and thermal Energies -2099.006079 Eh
Sum of electronic and thermal Enthalpies -2099.005135 Eh
Sum of electronic and thermal Free Energies -2099.105357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1105 -2.5715 1.3094 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7521 -217.8824 -207.0373 -22.9892 -4.2186 -2.6540

JOB |

Energies

Energy Value Units
SCF Done: -2099.46958368 Eh

Energy Value Units
HF -2099.4695837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1105 -2.5715 1.3094 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7521 -217.8824 -207.0373 -22.9892 -4.2186 -2.6540

JOB |

Energies

Energy Value Units
SCF Done: -2099.46958368 Eh

Energy Value Units
HF -2099.4695837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1105 -2.5715 1.3094 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7521 -217.8824 -207.0373 -22.9892 -4.2186 -2.6540

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.58749783 Eh

Energy Value Units
HF -2099.5874978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9336 -2.5935 1.2109 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6128 -217.1364 -206.6994 -23.1372 -3.9569 -2.2266

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