GENERAL INFO

Title: azaconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432642
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: -1699.25483399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7219 -3.8553 -2.2819 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4569 -130.1767 -122.2267 8.7425 2.9039 7.0442

JOB |

Energies

Energy Value Units
SCF Done: -1699.25483399 Eh
Zero-point correction 0.222108 Eh
Thermal correction to Energy 0.238379 Eh
Thermal correction to Enthalpy 0.239323 Eh
Thermal correction to Gibbs Free Energy 0.175360 Eh
Sum of electronic and zero-point Energies -1699.032726 Eh
Sum of electronic and thermal Energies -1699.016455 Eh
Sum of electronic and thermal Enthalpies -1699.015511 Eh
Sum of electronic and thermal Free Energies -1699.079474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7219 -3.8553 -2.2819 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4569 -130.1767 -122.2267 8.7425 2.9039 7.0442

JOB |

Energies

Energy Value Units
SCF Done: -1699.25483399 Eh

Energy Value Units
HF -1699.254834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7219 -3.8553 -2.2819 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4569 -130.1767 -122.2267 8.7425 2.9039 7.0442

JOB |

Energies

Energy Value Units
SCF Done: -1699.25483399 Eh

Energy Value Units
HF -1699.254834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7219 -3.8553 -2.2819 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4569 -130.1767 -122.2267 8.7425 2.9039 7.0442

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.32058203 Eh

Energy Value Units
HF -1699.320582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7306 -3.7455 -2.1926 4.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1722 -129.7250 -121.9758 8.4247 2.7735 6.7013

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