GENERAL INFO

Title: azaconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432639
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: -1699.25483394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 -3.8570 -2.2817 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4672 -130.1710 -122.2265 8.7531 2.8993 7.0459

JOB |

Energies

Energy Value Units
SCF Done: -1699.25483394 Eh
Zero-point correction 0.222109 Eh
Thermal correction to Energy 0.238381 Eh
Thermal correction to Enthalpy 0.239325 Eh
Thermal correction to Gibbs Free Energy 0.175346 Eh
Sum of electronic and zero-point Energies -1699.032725 Eh
Sum of electronic and thermal Energies -1699.016453 Eh
Sum of electronic and thermal Enthalpies -1699.015509 Eh
Sum of electronic and thermal Free Energies -1699.079488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 -3.8570 -2.2817 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4672 -130.1710 -122.2265 8.7531 2.8993 7.0459

JOB |

Energies

Energy Value Units
SCF Done: -1699.25483394 Eh

Energy Value Units
HF -1699.2548339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 -3.8570 -2.2817 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4672 -130.1710 -122.2265 8.7531 2.8993 7.0459

JOB |

Energies

Energy Value Units
SCF Done: -1699.25483394 Eh

Energy Value Units
HF -1699.2548339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 -3.8570 -2.2817 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4672 -130.1710 -122.2265 8.7531 2.8993 7.0459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.32058293 Eh

Energy Value Units
HF -1699.3205829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7287 -3.7472 -2.1925 4.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1823 -129.7195 -121.9756 8.4351 2.7691 6.7029

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