GENERAL INFO

Title: azaconazole_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432631
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2N3O2
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: -1699.27679255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 -2.3789 1.5086 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2346 -116.8971 -122.7214 -4.2531 5.5823 -8.0230

JOB |

Energies

Energy Value Units
SCF Done: -1699.27679255 Eh
Zero-point correction 0.222157 Eh
Thermal correction to Energy 0.238310 Eh
Thermal correction to Enthalpy 0.239255 Eh
Thermal correction to Gibbs Free Energy 0.175832 Eh
Sum of electronic and zero-point Energies -1699.054635 Eh
Sum of electronic and thermal Energies -1699.038482 Eh
Sum of electronic and thermal Enthalpies -1699.037538 Eh
Sum of electronic and thermal Free Energies -1699.100961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 -2.3789 1.5086 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2346 -116.8971 -122.7214 -4.2531 5.5823 -8.0230

JOB |

Energies

Energy Value Units
SCF Done: -1699.27679255 Eh

Energy Value Units
HF -1699.2767925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 -2.3789 1.5086 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2346 -116.8971 -122.7214 -4.2531 5.5823 -8.0230

JOB |

Energies

Energy Value Units
SCF Done: -1699.27679255 Eh

Energy Value Units
HF -1699.2767925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 -2.3789 1.5086 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2346 -116.8971 -122.7214 -4.2531 5.5823 -8.0230

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.34072513 Eh

Energy Value Units
HF -1699.3407251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6298 -2.3005 1.4498 3.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0536 -116.7569 -122.3130 -4.0298 5.3568 -7.6826

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