GENERAL INFO

Title: propiconazole_RS_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431977
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: -1817.24676141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8231 -2.2127 1.3845 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0798 -142.5890 -143.7654 7.8801 -2.6800 -2.6674

JOB |

Energies

Energy Value Units
SCF Done: -1817.24676141 Eh
Zero-point correction 0.307173 Eh
Thermal correction to Energy 0.327261 Eh
Thermal correction to Enthalpy 0.328205 Eh
Thermal correction to Gibbs Free Energy 0.256855 Eh
Sum of electronic and zero-point Energies -1816.939588 Eh
Sum of electronic and thermal Energies -1816.919501 Eh
Sum of electronic and thermal Enthalpies -1816.918557 Eh
Sum of electronic and thermal Free Energies -1816.989906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8231 -2.2127 1.3845 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0798 -142.5890 -143.7654 7.8800 -2.6800 -2.6674

JOB |

Energies

Energy Value Units
SCF Done: -1817.24676141 Eh

Energy Value Units
HF -1817.2467614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8231 -2.2127 1.3845 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0798 -142.5890 -143.7654 7.8800 -2.6800 -2.6674

JOB |

Energies

Energy Value Units
SCF Done: -1817.24676141 Eh

Energy Value Units
HF -1817.2467614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8231 -2.2127 1.3845 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0798 -142.5890 -143.7654 7.8800 -2.6800 -2.6674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.31889280 Eh

Energy Value Units
HF -1817.3188928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 -2.1346 1.3400 3.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6098 -142.2698 -143.2960 7.6806 -2.5808 -2.4974

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