GENERAL INFO

Title: azaconazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432632
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: -1699.27577256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 -4.8084 -3.6633 6.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0107 -132.0895 -121.1813 8.5036 3.9532 9.4556

JOB |

Energies

Energy Value Units
SCF Done: -1699.27577256 Eh
Zero-point correction 0.222290 Eh
Thermal correction to Energy 0.238519 Eh
Thermal correction to Enthalpy 0.239463 Eh
Thermal correction to Gibbs Free Energy 0.176106 Eh
Sum of electronic and zero-point Energies -1699.053483 Eh
Sum of electronic and thermal Energies -1699.037253 Eh
Sum of electronic and thermal Enthalpies -1699.036309 Eh
Sum of electronic and thermal Free Energies -1699.099666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 -4.8084 -3.6633 6.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0107 -132.0895 -121.1813 8.5036 3.9532 9.4556

JOB |

Energies

Energy Value Units
SCF Done: -1699.27577256 Eh

Energy Value Units
HF -1699.2757726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 -4.8084 -3.6633 6.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0107 -132.0895 -121.1813 8.5036 3.9532 9.4556

JOB |

Energies

Energy Value Units
SCF Done: -1699.27577256 Eh

Energy Value Units
HF -1699.2757726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 -4.8084 -3.6633 6.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0107 -132.0895 -121.1813 8.5036 3.9532 9.4556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.33968880 Eh

Energy Value Units
HF -1699.3396888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7349 -4.7198 -3.5738 6.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7868 -131.7182 -120.9877 8.2052 3.7995 9.1198

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