GENERAL INFO

Title: propiconazole_RR_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431990
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: -1817.24595761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0556 1.7614 -0.9962 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531

JOB |

Energies

Energy Value Units
SCF Done: -1817.24595761 Eh
Zero-point correction 0.306971 Eh
Thermal correction to Energy 0.327182 Eh
Thermal correction to Enthalpy 0.328126 Eh
Thermal correction to Gibbs Free Energy 0.255708 Eh
Sum of electronic and zero-point Energies -1816.938986 Eh
Sum of electronic and thermal Energies -1816.918775 Eh
Sum of electronic and thermal Enthalpies -1816.917831 Eh
Sum of electronic and thermal Free Energies -1816.990249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0556 1.7614 -0.9962 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531

JOB |

Energies

Energy Value Units
SCF Done: -1817.24595761 Eh

Energy Value Units
HF -1817.2459576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0556 1.7614 -0.9962 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531

JOB |

Energies

Energy Value Units
SCF Done: -1817.24595761 Eh

Energy Value Units
HF -1817.2459576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0556 1.7614 -0.9962 2.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7298 -142.0714 -141.5104 4.1361 -2.8837 -4.0531

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.31821873 Eh

Energy Value Units
HF -1817.3182187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0236 1.6969 -0.9497 2.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1997 -141.6715 -141.1312 3.9947 -2.7120 -3.8133

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