GENERAL INFO

Title: bromuconazole_cis_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432534
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12BrCl2N3O
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4236.91553445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 -1.0144 -0.6897 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6666 -157.6398 -142.2232 12.6860 -1.1009 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -4236.91553445 Eh
Zero-point correction 0.236865 Eh
Thermal correction to Energy 0.254567 Eh
Thermal correction to Enthalpy 0.255512 Eh
Thermal correction to Gibbs Free Energy 0.187389 Eh
Sum of electronic and zero-point Energies -4236.678670 Eh
Sum of electronic and thermal Energies -4236.660967 Eh
Sum of electronic and thermal Enthalpies -4236.660023 Eh
Sum of electronic and thermal Free Energies -4236.728146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 -1.0144 -0.6897 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6666 -157.6397 -142.2232 12.6860 -1.1009 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -4236.91553445 Eh

Energy Value Units
HF -4236.9155344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 -1.0144 -0.6897 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6666 -157.6397 -142.2232 12.6860 -1.1009 2.3534

JOB |

Energies

Energy Value Units
SCF Done: -4236.91553445 Eh

Energy Value Units
HF -4236.9155344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 -1.0144 -0.6897 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6666 -157.6397 -142.2232 12.6860 -1.1009 2.3534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.97837012 Eh

Energy Value Units
HF -4236.9783701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2792 -0.9729 -0.7292 4.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0365 -156.9137 -141.8187 12.5258 -1.1637 2.3256

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