GENERAL INFO

Title: propiconazole_RR_CONF146_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431991
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: -1817.24527123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 2.1023 1.1122 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2297 -142.5267 -144.4867 -9.4366 -3.8731 2.1948

JOB |

Energies

Energy Value Units
SCF Done: -1817.24527123 Eh
Zero-point correction 0.307150 Eh
Thermal correction to Energy 0.327335 Eh
Thermal correction to Enthalpy 0.328279 Eh
Thermal correction to Gibbs Free Energy 0.256079 Eh
Sum of electronic and zero-point Energies -1816.938121 Eh
Sum of electronic and thermal Energies -1816.917936 Eh
Sum of electronic and thermal Enthalpies -1816.916992 Eh
Sum of electronic and thermal Free Energies -1816.989192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 2.1023 1.1122 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2297 -142.5267 -144.4868 -9.4366 -3.8731 2.1948

JOB |

Energies

Energy Value Units
SCF Done: -1817.24527123 Eh

Energy Value Units
HF -1817.2452712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 2.1023 1.1122 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2297 -142.5267 -144.4867 -9.4366 -3.8731 2.1948

JOB |

Energies

Energy Value Units
SCF Done: -1817.24527123 Eh

Energy Value Units
HF -1817.2452712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 2.1023 1.1122 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2297 -142.5267 -144.4867 -9.4366 -3.8731 2.1948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.31746752 Eh

Energy Value Units
HF -1817.3174675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9872 2.0368 1.0879 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7901 -142.1858 -143.9867 -9.2314 -3.7085 2.0621

Report data Creative Commons License
This HTML file Creative Commons License