GENERAL INFO

Title: Chlorantraniliprole_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348223
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: -4613.53660927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4375 5.0548 2.7424 8.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5583

JOB |

Energies

Energy Value Units
SCF Done: -4613.53660927 Eh
Zero-point correction 0.299650 Eh
Thermal correction to Energy 0.325845 Eh
Thermal correction to Enthalpy 0.326789 Eh
Thermal correction to Gibbs Free Energy 0.239423 Eh
Sum of electronic and zero-point Energies -4613.236960 Eh
Sum of electronic and thermal Energies -4613.210765 Eh
Sum of electronic and thermal Enthalpies -4613.209821 Eh
Sum of electronic and thermal Free Energies -4613.297186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4375 5.0548 2.7424 8.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5583

JOB |

Energies

Energy Value Units
SCF Done: -4613.53660927 Eh

Energy Value Units
HF -4613.5366093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4375 5.0548 2.7424 8.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5583

JOB |

Energies

Energy Value Units
SCF Done: -4613.53660927 Eh

Energy Value Units
HF -4613.5366093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4375 5.0548 2.7424 8.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.62770690 Eh

Energy Value Units
HF -4613.6277069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3400 5.0133 2.7319 8.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4421 -155.5685 -177.3788 -0.2598 8.7070 15.5040

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