GENERAL INFO

Title: azaconazole_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432641
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

JOB |

Energies

Energy Value Units
SCF Done: -1699.25429222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -2.7817 0.5390 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3048 -121.3002 -120.2244 0.5091 -6.3114 -2.8525

JOB |

Energies

Energy Value Units
SCF Done: -1699.25429222 Eh
Zero-point correction 0.222291 Eh
Thermal correction to Energy 0.238343 Eh
Thermal correction to Enthalpy 0.239287 Eh
Thermal correction to Gibbs Free Energy 0.176847 Eh
Sum of electronic and zero-point Energies -1699.032002 Eh
Sum of electronic and thermal Energies -1699.015949 Eh
Sum of electronic and thermal Enthalpies -1699.015005 Eh
Sum of electronic and thermal Free Energies -1699.077445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -2.7817 0.5390 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3048 -121.3002 -120.2244 0.5091 -6.3114 -2.8524

JOB |

Energies

Energy Value Units
SCF Done: -1699.25429222 Eh

Energy Value Units
HF -1699.2542922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -2.7817 0.5390 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3048 -121.3002 -120.2245 0.5091 -6.3114 -2.8525

JOB |

Energies

Energy Value Units
SCF Done: -1699.25429222 Eh

Energy Value Units
HF -1699.2542922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -2.7817 0.5390 3.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3048 -121.3002 -120.2245 0.5091 -6.3114 -2.8525

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.32023455 Eh

Energy Value Units
HF -1699.3202346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 -2.6945 0.5047 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8402 -121.0233 -119.8726 0.4580 -5.9924 -2.5540

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