GENERAL INFO

Title: propiconazole_RS_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431975
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O2
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: -1817.24584006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1293 1.5218 1.6892 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5400 -148.0402 -138.1312 7.0710 5.2523 0.7856

JOB |

Energies

Energy Value Units
SCF Done: -1817.24584006 Eh
Zero-point correction 0.306901 Eh
Thermal correction to Energy 0.327187 Eh
Thermal correction to Enthalpy 0.328131 Eh
Thermal correction to Gibbs Free Energy 0.255435 Eh
Sum of electronic and zero-point Energies -1816.938939 Eh
Sum of electronic and thermal Energies -1816.918653 Eh
Sum of electronic and thermal Enthalpies -1816.917709 Eh
Sum of electronic and thermal Free Energies -1816.990405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1293 1.5218 1.6892 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5400 -148.0402 -138.1312 7.0710 5.2523 0.7856

JOB |

Energies

Energy Value Units
SCF Done: -1817.24584006 Eh

Energy Value Units
HF -1817.2458401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1294 1.5218 1.6892 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5400 -148.0402 -138.1312 7.0710 5.2523 0.7855

JOB |

Energies

Energy Value Units
SCF Done: -1817.24584006 Eh

Energy Value Units
HF -1817.2458401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1294 1.5218 1.6892 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5400 -148.0402 -138.1312 7.0710 5.2523 0.7855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.31814722 Eh

Energy Value Units
HF -1817.3181472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1285 1.4911 1.6325 2.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0842 -147.4044 -137.9820 6.9852 5.0348 0.7558

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