GENERAL INFO

Title: pyraclonil_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365270
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: -1369.52764082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6033 4.6859 -0.8315 12.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4523 -134.4647 -135.3417 -2.1484 -0.4668 -2.4028

JOB |

Energies

Energy Value Units
SCF Done: -1369.52764082 Eh
Zero-point correction 0.286890 Eh
Thermal correction to Energy 0.307035 Eh
Thermal correction to Enthalpy 0.307980 Eh
Thermal correction to Gibbs Free Energy 0.236585 Eh
Sum of electronic and zero-point Energies -1369.240751 Eh
Sum of electronic and thermal Energies -1369.220605 Eh
Sum of electronic and thermal Enthalpies -1369.219661 Eh
Sum of electronic and thermal Free Energies -1369.291056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6033 4.6859 -0.8315 12.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4523 -134.4647 -135.3417 -2.1484 -0.4668 -2.4028

JOB |

Energies

Energy Value Units
SCF Done: -1369.52764082 Eh

Energy Value Units
HF -1369.5276408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6033 4.6859 -0.8315 12.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4522 -134.4647 -135.3417 -2.1484 -0.4668 -2.4028

JOB |

Energies

Energy Value Units
SCF Done: -1369.52764082 Eh

Energy Value Units
HF -1369.5276408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6033 4.6859 -0.8315 12.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4522 -134.4647 -135.3417 -2.1484 -0.4668 -2.4028

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.59511194 Eh

Energy Value Units
HF -1369.5951119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6229 4.6042 -0.8687 12.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8115 -134.0707 -135.1337 -2.1765 -0.3500 -2.3969

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