GENERAL INFO

Title: Halfenprox_CONF261_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452726
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H23BrF2O3
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: -3928.32751779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7045 4.6660 0.3284 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2795 -177.7909 -181.9035 5.4115 -7.9762 -7.4285

JOB |

Energies

Energy Value Units
SCF Done: -3928.32751779 Eh
Zero-point correction 0.417043 Eh
Thermal correction to Energy 0.444261 Eh
Thermal correction to Enthalpy 0.445205 Eh
Thermal correction to Gibbs Free Energy 0.356771 Eh
Sum of electronic and zero-point Energies -3927.910475 Eh
Sum of electronic and thermal Energies -3927.883257 Eh
Sum of electronic and thermal Enthalpies -3927.882313 Eh
Sum of electronic and thermal Free Energies -3927.970747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7045 4.6660 0.3284 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2795 -177.7909 -181.9035 5.4115 -7.9762 -7.4285

JOB |

Energies

Energy Value Units
SCF Done: -3928.32751779 Eh

Energy Value Units
HF -3928.3275178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7045 4.6660 0.3284 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2795 -177.7909 -181.9035 5.4115 -7.9762 -7.4285

JOB |

Energies

Energy Value Units
SCF Done: -3928.32751779 Eh

Energy Value Units
HF -3928.3275178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7045 4.6660 0.3284 6.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2795 -177.7909 -181.9035 5.4115 -7.9762 -7.4285

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3928.42324581 Eh

Energy Value Units
HF -3928.4232458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5975 4.3651 0.2661 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4596 -177.7010 -181.5500 5.7354 -7.6406 -6.7811

Report data Creative Commons License
This HTML file Creative Commons License