GENERAL INFO

Title: pyraclonil_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365284
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

JOB |

Energies

Energy Value Units
SCF Done: -1369.50458717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8836 2.5766 0.6116 9.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9249 -135.3463 -136.2310 -3.0561 0.7527 -0.8776

JOB |

Energies

Energy Value Units
SCF Done: -1369.50458717 Eh
Zero-point correction 0.286674 Eh
Thermal correction to Energy 0.307039 Eh
Thermal correction to Enthalpy 0.307983 Eh
Thermal correction to Gibbs Free Energy 0.235406 Eh
Sum of electronic and zero-point Energies -1369.217913 Eh
Sum of electronic and thermal Energies -1369.197548 Eh
Sum of electronic and thermal Enthalpies -1369.196604 Eh
Sum of electronic and thermal Free Energies -1369.269182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8836 2.5766 0.6116 9.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9249 -135.3463 -136.2310 -3.0561 0.7527 -0.8776

JOB |

Energies

Energy Value Units
SCF Done: -1369.50458717 Eh

Energy Value Units
HF -1369.5045872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8836 2.5766 0.6116 9.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9249 -135.3463 -136.2310 -3.0561 0.7527 -0.8776

JOB |

Energies

Energy Value Units
SCF Done: -1369.50458717 Eh

Energy Value Units
HF -1369.5045872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8836 2.5766 0.6116 9.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9249 -135.3463 -136.2310 -3.0561 0.7527 -0.8776

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.57300017 Eh

Energy Value Units
HF -1369.5730002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8348 2.4964 0.5578 9.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1087 -134.9741 -135.9633 -3.0267 0.6426 -0.7632

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