GENERAL INFO

Title: Indoxacarb_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346808
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClF3N3O7
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: -2299.75575310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0199 -0.2677 2.5601 9.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0412 -233.8670 -198.0207 -2.0518 7.0239 -18.8346

JOB |

Energies

Energy Value Units
SCF Done: -2299.75575310 Eh
Zero-point correction 0.376154 Eh
Thermal correction to Energy 0.407901 Eh
Thermal correction to Enthalpy 0.408845 Eh
Thermal correction to Gibbs Free Energy 0.309284 Eh
Sum of electronic and zero-point Energies -2299.379599 Eh
Sum of electronic and thermal Energies -2299.347852 Eh
Sum of electronic and thermal Enthalpies -2299.346908 Eh
Sum of electronic and thermal Free Energies -2299.446469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0199 -0.2677 2.5601 9.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0412 -233.8670 -198.0207 -2.0518 7.0239 -18.8346

JOB |

Energies

Energy Value Units
SCF Done: -2299.75575310 Eh

Energy Value Units
HF -2299.7557531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0199 -0.2677 2.5601 9.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0412 -233.8670 -198.0207 -2.0518 7.0239 -18.8346

JOB |

Energies

Energy Value Units
SCF Done: -2299.75575310 Eh

Energy Value Units
HF -2299.7557531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0199 -0.2677 2.5601 9.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0412 -233.8670 -198.0207 -2.0518 7.0239 -18.8346

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2299.88847192 Eh

Energy Value Units
HF -2299.8884719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8610 -0.2040 2.3975 9.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3424 -233.2174 -197.4614 -2.0375 6.8907 -18.5831

Report data Creative Commons License
This HTML file Creative Commons License