GENERAL INFO

Title: Fluvalinate-tau_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452701
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: -2099.46873276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 -2.8731 0.6982 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5191 -216.3355 -206.9170 -21.5651 -5.7745 -2.9044

JOB |

Energies

Energy Value Units
SCF Done: -2099.46873276 Eh
Zero-point correction 0.431577 Eh
Thermal correction to Energy 0.463583 Eh
Thermal correction to Enthalpy 0.464527 Eh
Thermal correction to Gibbs Free Energy 0.364756 Eh
Sum of electronic and zero-point Energies -2099.037155 Eh
Sum of electronic and thermal Energies -2099.005150 Eh
Sum of electronic and thermal Enthalpies -2099.004206 Eh
Sum of electronic and thermal Free Energies -2099.103976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 -2.8731 0.6982 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5191 -216.3355 -206.9170 -21.5651 -5.7745 -2.9044

JOB |

Energies

Energy Value Units
SCF Done: -2099.46873276 Eh

Energy Value Units
HF -2099.4687328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 -2.8731 0.6982 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5191 -216.3355 -206.9170 -21.5651 -5.7745 -2.9044

JOB |

Energies

Energy Value Units
SCF Done: -2099.46873276 Eh

Energy Value Units
HF -2099.4687328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1637 -2.8731 0.6982 3.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5191 -216.3355 -206.9170 -21.5651 -5.7745 -2.9044

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.58664353 Eh

Energy Value Units
HF -2099.5866435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 -2.8704 0.6060 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4440 -215.6590 -206.4272 -21.7430 -5.5445 -2.4184

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