GENERAL INFO

Title: Chlorantraniliprole_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348224
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4613.53538101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4441 -2.5686 1.5879 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6225 -148.3382 -183.9126 28.4837 10.6105 11.9039

JOB |

Energies

Energy Value Units
SCF Done: -4613.53538101 Eh
Zero-point correction 0.299800 Eh
Thermal correction to Energy 0.326034 Eh
Thermal correction to Enthalpy 0.326978 Eh
Thermal correction to Gibbs Free Energy 0.239108 Eh
Sum of electronic and zero-point Energies -4613.235581 Eh
Sum of electronic and thermal Energies -4613.209347 Eh
Sum of electronic and thermal Enthalpies -4613.208403 Eh
Sum of electronic and thermal Free Energies -4613.296273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4441 -2.5686 1.5879 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6225 -148.3382 -183.9126 28.4837 10.6105 11.9039

JOB |

Energies

Energy Value Units
SCF Done: -4613.53538101 Eh

Energy Value Units
HF -4613.535381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4441 -2.5686 1.5879 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6225 -148.3382 -183.9126 28.4837 10.6105 11.9039

JOB |

Energies

Energy Value Units
SCF Done: -4613.53538101 Eh

Energy Value Units
HF -4613.535381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4441 -2.5686 1.5879 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6225 -148.3382 -183.9126 28.4837 10.6105 11.9039

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.62653011 Eh

Energy Value Units
HF -4613.6265301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3537 -2.5293 1.5760 6.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3707 -148.8435 -183.1931 28.5688 10.4430 11.8895

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