GENERAL INFO

Title: Cypermethrin_theta_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452518
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Cl2NO3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2050.97123441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 2.0156 -3.8218 4.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7011 -173.6343 -196.2220 8.5170 4.6413 -8.9434

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Energies

Energy Value Units
SCF Done: -2050.97123441 Eh
Zero-point correction 0.357595 Eh
Thermal correction to Energy 0.384221 Eh
Thermal correction to Enthalpy 0.385165 Eh
Thermal correction to Gibbs Free Energy 0.296308 Eh
Sum of electronic and zero-point Energies -2050.613639 Eh
Sum of electronic and thermal Energies -2050.587014 Eh
Sum of electronic and thermal Enthalpies -2050.586069 Eh
Sum of electronic and thermal Free Energies -2050.674926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 2.0156 -3.8218 4.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7011 -173.6343 -196.2220 8.5171 4.6413 -8.9434

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Energies

Energy Value Units
SCF Done: -2050.97123441 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 2.0156 -3.8218 4.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7011 -173.6343 -196.2220 8.5171 4.6413 -8.9434

JOB |

Energies

Energy Value Units
SCF Done: -2050.97123441 Eh

Energy Value Units
HF -2050.9712344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0484 2.0156 -3.8218 4.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7011 -173.6343 -196.2220 8.5171 4.6413 -8.9434

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06023279 Eh

Energy Value Units
HF -2051.0602328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0457 1.8607 -3.7691 4.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6272 -172.9948 -195.8398 9.0625 4.8405 -8.8375

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