GENERAL INFO

Title: Transfluthrin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453029
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H12Cl2F4O2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2049.39413742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8528 4.4014 0.6647 5.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8779 -159.7715 -136.1060 -7.4887 -1.3866 0.2954

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Energies

Energy Value Units
SCF Done: -2049.39413742 Eh
Zero-point correction 0.242370 Eh
Thermal correction to Energy 0.264932 Eh
Thermal correction to Enthalpy 0.265876 Eh
Thermal correction to Gibbs Free Energy 0.186352 Eh
Sum of electronic and zero-point Energies -2049.151768 Eh
Sum of electronic and thermal Energies -2049.129206 Eh
Sum of electronic and thermal Enthalpies -2049.128262 Eh
Sum of electronic and thermal Free Energies -2049.207785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8528 4.4014 0.6647 5.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8779 -159.7715 -136.1060 -7.4887 -1.3866 0.2954

JOB |

Energies

Energy Value Units
SCF Done: -2049.39413742 Eh

Energy Value Units
HF -2049.3941374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8528 4.4014 0.6647 5.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8779 -159.7715 -136.1060 -7.4887 -1.3866 0.2954

JOB |

Energies

Energy Value Units
SCF Done: -2049.39413742 Eh

Energy Value Units
HF -2049.3941374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8528 4.4014 0.6647 5.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8779 -159.7715 -136.1060 -7.4887 -1.3866 0.2954

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2049.47884262 Eh

Energy Value Units
HF -2049.4788426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8117 4.3904 0.6929 5.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3881 -158.3643 -135.5055 -7.2583 -1.3787 0.4335

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