GENERAL INFO

Title: Indoxacarb_CONF260_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346806
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: -2299.75460100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2566 0.4137 1.5791 8.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5704 -239.3989 -190.4472 -0.8217 8.3526 -13.7730

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Energies

Energy Value Units
SCF Done: -2299.75460100 Eh
Zero-point correction 0.375809 Eh
Thermal correction to Energy 0.407755 Eh
Thermal correction to Enthalpy 0.408699 Eh
Thermal correction to Gibbs Free Energy 0.307455 Eh
Sum of electronic and zero-point Energies -2299.378792 Eh
Sum of electronic and thermal Energies -2299.346846 Eh
Sum of electronic and thermal Enthalpies -2299.345902 Eh
Sum of electronic and thermal Free Energies -2299.447146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2566 0.4137 1.5791 8.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5704 -239.3990 -190.4472 -0.8217 8.3526 -13.7730

JOB |

Energies

Energy Value Units
SCF Done: -2299.75460100 Eh

Energy Value Units
HF -2299.754601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2566 0.4137 1.5791 8.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5704 -239.3990 -190.4472 -0.8217 8.3526 -13.7730

JOB |

Energies

Energy Value Units
SCF Done: -2299.75460100 Eh

Energy Value Units
HF -2299.754601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2566 0.4137 1.5791 8.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5704 -239.3990 -190.4472 -0.8217 8.3526 -13.7730

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2299.88728087 Eh

Energy Value Units
HF -2299.8872809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1118 0.4076 1.5211 8.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8389 -238.8987 -189.8596 -0.7273 7.7356 -13.0540

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