GENERAL INFO

Title: Chlorantraniliprole_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348225
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14BrCl2N5O2
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: -4613.53784028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 1.4126 -3.4752 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609

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Energies

Energy Value Units
SCF Done: -4613.53784028 Eh
Zero-point correction 0.299456 Eh
Thermal correction to Energy 0.325700 Eh
Thermal correction to Enthalpy 0.326645 Eh
Thermal correction to Gibbs Free Energy 0.239214 Eh
Sum of electronic and zero-point Energies -4613.238384 Eh
Sum of electronic and thermal Energies -4613.212140 Eh
Sum of electronic and thermal Enthalpies -4613.211196 Eh
Sum of electronic and thermal Free Energies -4613.298626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 1.4126 -3.4752 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609

JOB |

Energies

Energy Value Units
SCF Done: -4613.53784028 Eh

Energy Value Units
HF -4613.5378403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 1.4126 -3.4752 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609

JOB |

Energies

Energy Value Units
SCF Done: -4613.53784028 Eh

Energy Value Units
HF -4613.5378403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 1.4126 -3.4752 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4613.62924317 Eh

Energy Value Units
HF -4613.6292432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8353 1.4126 -3.4402 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0180 -141.0581 -203.3139 -15.6569 -11.3315 -0.3859

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