GENERAL INFO

Title: pyraclonil_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286365
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: -1369.52771244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5414 4.6000 0.8351 12.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7980 -133.1108 -137.7847 0.1621 -0.7151 -2.3147

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Energies

Energy Value Units
SCF Done: -1369.52771244 Eh
Zero-point correction 0.286903 Eh
Thermal correction to Energy 0.306968 Eh
Thermal correction to Enthalpy 0.307913 Eh
Thermal correction to Gibbs Free Energy 0.237399 Eh
Sum of electronic and zero-point Energies -1369.240809 Eh
Sum of electronic and thermal Energies -1369.220744 Eh
Sum of electronic and thermal Enthalpies -1369.219800 Eh
Sum of electronic and thermal Free Energies -1369.290314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5414 4.6000 0.8351 12.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7980 -133.1108 -137.7847 0.1621 -0.7151 -2.3147

JOB |

Energies

Energy Value Units
SCF Done: -1369.52771244 Eh

Energy Value Units
HF -1369.5277124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5414 4.6000 0.8351 12.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7980 -133.1108 -137.7847 0.1621 -0.7151 -2.3147

JOB |

Energies

Energy Value Units
SCF Done: -1369.52771244 Eh

Energy Value Units
HF -1369.5277124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5414 4.6000 0.8351 12.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7980 -133.1108 -137.7847 0.1621 -0.7151 -2.3147

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.59511456 Eh

Energy Value Units
HF -1369.5951146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5664 4.5314 0.7638 12.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1747 -132.8154 -137.5265 0.2354 -0.8217 -2.1704

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