GENERAL INFO

Title: azaconazole_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432638
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: -1699.25499737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 -1.2917 1.6436 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4346 -120.4491 -122.2070 3.3425 -4.6493 -5.0043

JOB |

Energies

Energy Value Units
SCF Done: -1699.25499737 Eh
Zero-point correction 0.222256 Eh
Thermal correction to Energy 0.238357 Eh
Thermal correction to Enthalpy 0.239302 Eh
Thermal correction to Gibbs Free Energy 0.176557 Eh
Sum of electronic and zero-point Energies -1699.032741 Eh
Sum of electronic and thermal Energies -1699.016640 Eh
Sum of electronic and thermal Enthalpies -1699.015696 Eh
Sum of electronic and thermal Free Energies -1699.078440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 -1.2917 1.6436 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4346 -120.4491 -122.2070 3.3425 -4.6493 -5.0043

JOB |

Energies

Energy Value Units
SCF Done: -1699.25499737 Eh

Energy Value Units
HF -1699.2549974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 -1.2917 1.6436 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4346 -120.4491 -122.2070 3.3425 -4.6493 -5.0043

JOB |

Energies

Energy Value Units
SCF Done: -1699.25499737 Eh

Energy Value Units
HF -1699.2549974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 -1.2917 1.6436 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4346 -120.4491 -122.2070 3.3425 -4.6493 -5.0043

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.32076779 Eh

Energy Value Units
HF -1699.3207678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6277 -1.2315 1.5873 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9409 -120.1474 -121.8621 3.1568 -4.4277 -4.6827

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