GENERAL INFO

Title: Cypermethrin_theta_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452519
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

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 1.6414 -4.3710 5.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1945 -178.3242 -194.9733 12.4271 1.7656 -11.7837

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Energies

Energy Value Units
SCF Done: -2050.97149477 Eh
Zero-point correction 0.357908 Eh
Thermal correction to Energy 0.384393 Eh
Thermal correction to Enthalpy 0.385337 Eh
Thermal correction to Gibbs Free Energy 0.297435 Eh
Sum of electronic and zero-point Energies -2050.613587 Eh
Sum of electronic and thermal Energies -2050.587102 Eh
Sum of electronic and thermal Enthalpies -2050.586157 Eh
Sum of electronic and thermal Free Energies -2050.674059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 1.6414 -4.3710 5.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1945 -178.3242 -194.9733 12.4271 1.7656 -11.7837

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149477 Eh

Energy Value Units
HF -2050.9714948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 1.6414 -4.3710 5.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1945 -178.3242 -194.9733 12.4271 1.7656 -11.7837

JOB |

Energies

Energy Value Units
SCF Done: -2050.97149477 Eh

Energy Value Units
HF -2050.9714948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 1.6414 -4.3710 5.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1945 -178.3242 -194.9733 12.4271 1.7656 -11.7837

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2051.06056050 Eh

Energy Value Units
HF -2051.0605605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1602 1.4981 -4.2677 5.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4594 -177.4956 -194.5084 12.7998 2.0103 -11.7949

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