GENERAL INFO

Title: prochloraz_CONF242_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431997
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: -2276.90557436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4900 1.7311 8.0295 8.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6661 -174.5609 -149.0631 2.3454 12.6824 -2.2123

JOB |

Energies

Energy Value Units
SCF Done: -2276.90557436 Eh
Zero-point correction 0.296918 Eh
Thermal correction to Energy 0.318931 Eh
Thermal correction to Enthalpy 0.319875 Eh
Thermal correction to Gibbs Free Energy 0.244064 Eh
Sum of electronic and zero-point Energies -2276.608656 Eh
Sum of electronic and thermal Energies -2276.586643 Eh
Sum of electronic and thermal Enthalpies -2276.585699 Eh
Sum of electronic and thermal Free Energies -2276.661510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4900 1.7311 8.0295 8.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6661 -174.5609 -149.0631 2.3454 12.6824 -2.2123

JOB |

Energies

Energy Value Units
SCF Done: -2276.90557436 Eh

Energy Value Units
HF -2276.9055744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4900 1.7311 8.0295 8.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6661 -174.5609 -149.0631 2.3454 12.6824 -2.2123

JOB |

Energies

Energy Value Units
SCF Done: -2276.90557435 Eh

Energy Value Units
HF -2276.9055744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4900 1.7311 8.0295 8.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6661 -174.5609 -149.0631 2.3454 12.6824 -2.2123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2276.98270333 Eh

Energy Value Units
HF -2276.9827033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4181 1.6022 7.9002 8.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8123 -173.7107 -148.8416 2.3371 12.6338 -2.0091

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