GENERAL INFO

Title: pyraclonil_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN6
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: -1369.52722845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4750 3.3433 -4.3389 12.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6668 -133.4533 -133.9163 2.0006 -2.0249 -0.9931

JOB |

Energies

Energy Value Units
SCF Done: -1369.52722845 Eh
Zero-point correction 0.287145 Eh
Thermal correction to Energy 0.307182 Eh
Thermal correction to Enthalpy 0.308126 Eh
Thermal correction to Gibbs Free Energy 0.236251 Eh
Sum of electronic and zero-point Energies -1369.240083 Eh
Sum of electronic and thermal Energies -1369.220046 Eh
Sum of electronic and thermal Enthalpies -1369.219102 Eh
Sum of electronic and thermal Free Energies -1369.290977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4750 3.3433 -4.3389 12.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6668 -133.4533 -133.9163 2.0006 -2.0249 -0.9931

JOB |

Energies

Energy Value Units
SCF Done: -1369.52722845 Eh

Energy Value Units
HF -1369.5272285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4750 3.3433 -4.3389 12.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6668 -133.4533 -133.9163 2.0006 -2.0249 -0.9931

JOB |

Energies

Energy Value Units
SCF Done: -1369.52722845 Eh

Energy Value Units
HF -1369.5272285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4750 3.3433 -4.3389 12.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6668 -133.4533 -133.9163 2.0006 -2.0249 -0.9931

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.59446056 Eh

Energy Value Units
HF -1369.5944606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5195 3.3410 -4.2719 12.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0496 -133.3195 -133.5344 2.1298 -2.0660 -1.0874

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