GENERAL INFO

Title: prochloraz_CONF773_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431995
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16Cl3N3O2
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: -2276.90403163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4389 5.3846 7.1129 10.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385

JOB |

Energies

Energy Value Units
SCF Done: -2276.90403163 Eh
Zero-point correction 0.295996 Eh
Thermal correction to Energy 0.318546 Eh
Thermal correction to Enthalpy 0.319490 Eh
Thermal correction to Gibbs Free Energy 0.239688 Eh
Sum of electronic and zero-point Energies -2276.608036 Eh
Sum of electronic and thermal Energies -2276.585486 Eh
Sum of electronic and thermal Enthalpies -2276.584542 Eh
Sum of electronic and thermal Free Energies -2276.664344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4389 5.3846 7.1129 10.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385

JOB |

Energies

Energy Value Units
SCF Done: -2276.90403163 Eh

Energy Value Units
HF -2276.9040316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4389 5.3846 7.1129 10.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385

JOB |

Energies

Energy Value Units
SCF Done: -2276.90403163 Eh

Energy Value Units
HF -2276.9040316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4389 5.3846 7.1129 10.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4078 -169.3057 -157.9042 20.0838 19.8128 -0.8385

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2276.98115061 Eh

Energy Value Units
HF -2276.9811506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2689 5.2705 6.9918 10.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0288 -168.8514 -157.4263 19.6846 19.6390 -0.6346

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