GENERAL INFO

Title: Deltamethrin_trans_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452597
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H19Br2NO3
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: -6278.81213996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8844 0.1826 -4.6280 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213996 Eh
Zero-point correction 0.356564 Eh
Thermal correction to Energy 0.383556 Eh
Thermal correction to Enthalpy 0.384500 Eh
Thermal correction to Gibbs Free Energy 0.294038 Eh
Sum of electronic and zero-point Energies -6278.455576 Eh
Sum of electronic and thermal Energies -6278.428584 Eh
Sum of electronic and thermal Enthalpies -6278.427640 Eh
Sum of electronic and thermal Free Energies -6278.518102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8844 0.1826 -4.6280 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213996 Eh

Energy Value Units
HF -6278.81214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8844 0.1826 -4.6280 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466

JOB |

Energies

Energy Value Units
SCF Done: -6278.81213996 Eh

Energy Value Units
HF -6278.81214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8844 0.1826 -4.6280 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0363 -199.3103 -184.7015 18.1616 -6.5684 10.7466

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6278.89758900 Eh

Energy Value Units
HF -6278.897589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8760 0.3091 -4.7070 4.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3541 -198.6199 -184.4585 18.8772 -7.0672 10.8577

Report data Creative Commons License
This HTML file Creative Commons License