GENERAL INFO

Title: propiconazole_RR_CONF84_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431988
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: -1817.24436081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 2.7061 0.6254 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574

JOB |

Energies

Energy Value Units
SCF Done: -1817.24436081 Eh
Zero-point correction 0.306889 Eh
Thermal correction to Energy 0.327219 Eh
Thermal correction to Enthalpy 0.328163 Eh
Thermal correction to Gibbs Free Energy 0.255378 Eh
Sum of electronic and zero-point Energies -1816.937472 Eh
Sum of electronic and thermal Energies -1816.917142 Eh
Sum of electronic and thermal Enthalpies -1816.916197 Eh
Sum of electronic and thermal Free Energies -1816.988982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 2.7061 0.6254 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574

JOB |

Energies

Energy Value Units
SCF Done: -1817.24436081 Eh

Energy Value Units
HF -1817.2443608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 2.7061 0.6254 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574

JOB |

Energies

Energy Value Units
SCF Done: -1817.24436081 Eh

Energy Value Units
HF -1817.2443608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 2.7061 0.6254 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0189 -143.2769 -146.4329 -12.6834 -2.0739 -0.1574

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.31672919 Eh

Energy Value Units
HF -1817.3167292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 2.6262 0.6276 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6666 -143.0185 -145.8162 -12.3725 -2.0273 -0.1690

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