GENERAL INFO

Title: Chlorantraniliprole_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348221
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: -4613.53482466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1265 4.8450 -4.3242 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1438 -157.4025 -171.8858 -1.8719 7.0027 15.3378

JOB |

Energies

Energy Value Units
SCF Done: -4613.53482466 Eh
Zero-point correction 0.299610 Eh
Thermal correction to Energy 0.325845 Eh
Thermal correction to Enthalpy 0.326789 Eh
Thermal correction to Gibbs Free Energy 0.239198 Eh
Sum of electronic and zero-point Energies -4613.235214 Eh
Sum of electronic and thermal Energies -4613.208980 Eh
Sum of electronic and thermal Enthalpies -4613.208035 Eh
Sum of electronic and thermal Free Energies -4613.295627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1265 4.8450 -4.3242 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1438 -157.4025 -171.8858 -1.8719 7.0027 15.3378

JOB |

Energies

Energy Value Units
SCF Done: -4613.53482466 Eh

Energy Value Units
HF -4613.5348247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1265 4.8450 -4.3242 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1438 -157.4025 -171.8858 -1.8719 7.0027 15.3378

JOB |

Energies

Energy Value Units
SCF Done: -4613.53482466 Eh

Energy Value Units
HF -4613.5348247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1265 4.8450 -4.3242 8.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1438 -157.4025 -171.8858 -1.8719 7.0027 15.3378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4613.62598897 Eh

Energy Value Units
HF -4613.625989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0367 4.8264 -4.2950 8.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8085 -157.4400 -171.6446 -2.1742 6.9974 15.1147

Report data Creative Commons License
This HTML file Creative Commons License