GENERAL INFO

Title: Fluvalinate-tau_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452705
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: -2099.46588815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3564 0.8245 -5.8937 6.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9964 -200.7444 -224.6701 4.9051 6.0990 -7.6132

JOB |

Energies

Energy Value Units
SCF Done: -2099.46588815 Eh
Zero-point correction 0.430937 Eh
Thermal correction to Energy 0.463034 Eh
Thermal correction to Enthalpy 0.463978 Eh
Thermal correction to Gibbs Free Energy 0.364705 Eh
Sum of electronic and zero-point Energies -2099.034952 Eh
Sum of electronic and thermal Energies -2099.002854 Eh
Sum of electronic and thermal Enthalpies -2099.001910 Eh
Sum of electronic and thermal Free Energies -2099.101183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3564 0.8245 -5.8937 6.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9964 -200.7444 -224.6701 4.9051 6.0990 -7.6132

JOB |

Energies

Energy Value Units
SCF Done: -2099.46588815 Eh

Energy Value Units
HF -2099.4658881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3564 0.8245 -5.8937 6.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9964 -200.7444 -224.6701 4.9051 6.0990 -7.6132

JOB |

Energies

Energy Value Units
SCF Done: -2099.46588815 Eh

Energy Value Units
HF -2099.4658881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3564 0.8245 -5.8937 6.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9964 -200.7444 -224.6701 4.9051 6.0990 -7.6132

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2099.58375143 Eh

Energy Value Units
HF -2099.5837514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1650 0.7733 -5.7960 6.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2949 -200.0310 -224.1028 5.1717 6.4265 -7.5809

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