GENERAL INFO

Title: Chlorantraniliprole_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348227
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

JOB |

Energies

Energy Value Units
SCF Done: -4613.53821575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8789 3.4186 3.5603 6.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4190 -174.2178 -161.6272 17.2109 -12.2342 5.0600

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Energies

Energy Value Units
SCF Done: -4613.53821575 Eh
Zero-point correction 0.300040 Eh
Thermal correction to Energy 0.326131 Eh
Thermal correction to Enthalpy 0.327076 Eh
Thermal correction to Gibbs Free Energy 0.239255 Eh
Sum of electronic and zero-point Energies -4613.238176 Eh
Sum of electronic and thermal Energies -4613.212084 Eh
Sum of electronic and thermal Enthalpies -4613.211140 Eh
Sum of electronic and thermal Free Energies -4613.298961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8789 3.4186 3.5603 6.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4190 -174.2178 -161.6272 17.2109 -12.2342 5.0600

JOB |

Energies

Energy Value Units
SCF Done: -4613.53821575 Eh

Energy Value Units
HF -4613.5382158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8789 3.4186 3.5603 6.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4190 -174.2178 -161.6272 17.2109 -12.2342 5.0600

JOB |

Energies

Energy Value Units
SCF Done: -4613.53821575 Eh

Energy Value Units
HF -4613.5382158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8789 3.4186 3.5603 6.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4190 -174.2178 -161.6272 17.2109 -12.2342 5.0600

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4613.62951806 Eh

Energy Value Units
HF -4613.6295181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8144 3.3542 3.5572 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1922 -174.2053 -161.4950 17.3936 -12.0325 4.9908

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