GENERAL INFO

Title: Transfluthrin_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453031
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

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Energies

Energy Value Units
SCF Done: -2049.39299016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1068 2.1320 3.1037 4.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3644 -155.1606 -145.8021 -11.6747 -6.1727 0.3252

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Energies

Energy Value Units
SCF Done: -2049.39299016 Eh
Zero-point correction 0.242477 Eh
Thermal correction to Energy 0.265129 Eh
Thermal correction to Enthalpy 0.266074 Eh
Thermal correction to Gibbs Free Energy 0.186102 Eh
Sum of electronic and zero-point Energies -2049.150513 Eh
Sum of electronic and thermal Energies -2049.127861 Eh
Sum of electronic and thermal Enthalpies -2049.126916 Eh
Sum of electronic and thermal Free Energies -2049.206888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1068 2.1320 3.1037 4.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3644 -155.1606 -145.8021 -11.6747 -6.1727 0.3252

JOB |

Energies

Energy Value Units
SCF Done: -2049.39299016 Eh

Energy Value Units
HF -2049.3929902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1068 2.1320 3.1037 4.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3644 -155.1606 -145.8021 -11.6747 -6.1727 0.3252

JOB |

Energies

Energy Value Units
SCF Done: -2049.39299016 Eh

Energy Value Units
HF -2049.3929902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1068 2.1320 3.1037 4.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3644 -155.1606 -145.8021 -11.6747 -6.1727 0.3252

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2049.47759581 Eh

Energy Value Units
HF -2049.4775958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1028 2.0864 3.1345 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6075 -153.8380 -145.4676 -11.5141 -5.8558 0.4998

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