GENERAL INFO

Title: Bifenthrin_trans_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H22ClF3O2
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: -1800.32318279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1039 -2.5111 2.9301 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7164 -171.0387 -175.4698 0.5748 -5.6689 2.1025

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Energies

Energy Value Units
SCF Done: -1800.32318279 Eh
Zero-point correction 0.397911 Eh
Thermal correction to Energy 0.425238 Eh
Thermal correction to Enthalpy 0.426182 Eh
Thermal correction to Gibbs Free Energy 0.336500 Eh
Sum of electronic and zero-point Energies -1799.925272 Eh
Sum of electronic and thermal Energies -1799.897945 Eh
Sum of electronic and thermal Enthalpies -1799.897001 Eh
Sum of electronic and thermal Free Energies -1799.986682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1039 -2.5111 2.9301 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7164 -171.0387 -175.4698 0.5748 -5.6689 2.1025

JOB |

Energies

Energy Value Units
SCF Done: -1800.32318279 Eh

Energy Value Units
HF -1800.3231828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1039 -2.5111 2.9301 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7164 -171.0387 -175.4698 0.5748 -5.6689 2.1025

JOB |

Energies

Energy Value Units
SCF Done: -1800.32318279 Eh

Energy Value Units
HF -1800.3231828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1039 -2.5111 2.9301 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7164 -171.0387 -175.4698 0.5748 -5.6689 2.1025

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1800.41728704 Eh

Energy Value Units
HF -1800.417287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9244 -2.5297 2.9946 7.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1326 -171.0062 -174.8321 0.7532 -5.4890 2.3460

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