GENERAL INFO

Title: Chlorantraniliprole_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348220
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: -4613.53495129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6216 1.5811 3.3939 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2388 -124.5143 -202.3685 3.6078 -1.7980 0.8896

JOB |

Energies

Energy Value Units
SCF Done: -4613.53495129 Eh
Zero-point correction 0.299747 Eh
Thermal correction to Energy 0.325950 Eh
Thermal correction to Enthalpy 0.326894 Eh
Thermal correction to Gibbs Free Energy 0.239590 Eh
Sum of electronic and zero-point Energies -4613.235204 Eh
Sum of electronic and thermal Energies -4613.209001 Eh
Sum of electronic and thermal Enthalpies -4613.208057 Eh
Sum of electronic and thermal Free Energies -4613.295361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6216 1.5811 3.3939 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2388 -124.5143 -202.3685 3.6078 -1.7980 0.8896

JOB |

Energies

Energy Value Units
SCF Done: -4613.53495129 Eh

Energy Value Units
HF -4613.5349513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6216 1.5811 3.3939 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2388 -124.5143 -202.3685 3.6078 -1.7980 0.8896

JOB |

Energies

Energy Value Units
SCF Done: -4613.53495129 Eh

Energy Value Units
HF -4613.5349513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6216 1.5811 3.3939 5.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2388 -124.5143 -202.3685 3.6078 -1.7980 0.8896

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.62604903 Eh

Energy Value Units
HF -4613.626049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5470 1.5652 3.3555 5.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9855 -125.2037 -201.5631 3.8524 -1.7028 1.0281

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