GENERAL INFO

Title: Cyclaniliprole_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348191
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H17Br2Cl2N5O2
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: -7303.81202484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7000 4.3330 3.4794 7.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6082 -185.0314 -223.0528 -0.8486 -0.8085 23.1742

JOB |

Energies

Energy Value Units
SCF Done: -7303.81202484 Eh
Zero-point correction 0.352299 Eh
Thermal correction to Energy 0.382555 Eh
Thermal correction to Enthalpy 0.383499 Eh
Thermal correction to Gibbs Free Energy 0.285912 Eh
Sum of electronic and zero-point Energies -7303.459725 Eh
Sum of electronic and thermal Energies -7303.429470 Eh
Sum of electronic and thermal Enthalpies -7303.428526 Eh
Sum of electronic and thermal Free Energies -7303.526113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7000 4.3330 3.4794 7.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6082 -185.0314 -223.0528 -0.8486 -0.8085 23.1742

JOB |

Energies

Energy Value Units
SCF Done: -7303.81202484 Eh

Energy Value Units
HF -7303.8120248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7000 4.3330 3.4794 7.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6082 -185.0314 -223.0528 -0.8486 -0.8085 23.1742

JOB |

Energies

Energy Value Units
SCF Done: -7303.81202484 Eh

Energy Value Units
HF -7303.8120248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7000 4.3330 3.4794 7.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6082 -185.0314 -223.0528 -0.8486 -0.8085 23.1742

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -7303.91465282 Eh

Energy Value Units
HF -7303.9146528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6245 4.2960 3.4627 7.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2033 -185.3643 -222.4790 -1.0952 -0.9990 22.7400

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