GENERAL INFO

Title: prochloraz_CONF744_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431996
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: -2276.90416028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 5.3765 7.0276 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9177 -168.5350 -157.6817 2.6095 16.3521 -0.3421

JOB |

Energies

Energy Value Units
SCF Done: -2276.90416028 Eh
Zero-point correction 0.296006 Eh
Thermal correction to Energy 0.318541 Eh
Thermal correction to Enthalpy 0.319486 Eh
Thermal correction to Gibbs Free Energy 0.240064 Eh
Sum of electronic and zero-point Energies -2276.608154 Eh
Sum of electronic and thermal Energies -2276.585619 Eh
Sum of electronic and thermal Enthalpies -2276.584675 Eh
Sum of electronic and thermal Free Energies -2276.664096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 5.3765 7.0276 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9177 -168.5350 -157.6817 2.6095 16.3521 -0.3421

JOB |

Energies

Energy Value Units
SCF Done: -2276.90416028 Eh

Energy Value Units
HF -2276.9041603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 5.3765 7.0276 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9177 -168.5350 -157.6817 2.6095 16.3521 -0.3421

JOB |

Energies

Energy Value Units
SCF Done: -2276.90416028 Eh

Energy Value Units
HF -2276.9041603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 5.3765 7.0276 9.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9177 -168.5350 -157.6817 2.6095 16.3521 -0.3421

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2276.98138885 Eh

Energy Value Units
HF -2276.9813889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9642 5.2609 6.9114 8.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1660 -168.1298 -157.2044 2.6681 16.2733 -0.1427

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