GENERAL INFO

Title: Bistrifluron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344357
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H7ClF8N2O2
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: -2133.42499374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7568 1.2457 -0.3847 9.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9068 -191.1057 -174.3314 8.7822 4.9590 -4.4744

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Energies

Energy Value Units
SCF Done: -2133.42499374 Eh
Zero-point correction 0.216776 Eh
Thermal correction to Energy 0.241753 Eh
Thermal correction to Enthalpy 0.242697 Eh
Thermal correction to Gibbs Free Energy 0.158682 Eh
Sum of electronic and zero-point Energies -2133.208218 Eh
Sum of electronic and thermal Energies -2133.183241 Eh
Sum of electronic and thermal Enthalpies -2133.182297 Eh
Sum of electronic and thermal Free Energies -2133.266312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7568 1.2457 -0.3847 9.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9068 -191.1057 -174.3314 8.7822 4.9590 -4.4744

JOB |

Energies

Energy Value Units
SCF Done: -2133.42499374 Eh

Energy Value Units
HF -2133.4249937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7568 1.2457 -0.3847 9.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9068 -191.1057 -174.3314 8.7822 4.9590 -4.4744

JOB |

Energies

Energy Value Units
SCF Done: -2133.42499374 Eh

Energy Value Units
HF -2133.4249937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7568 1.2457 -0.3847 9.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9068 -191.1057 -174.3314 8.7822 4.9590 -4.4744

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2133.54120116 Eh

Energy Value Units
HF -2133.5412012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5054 1.1664 -0.3763 9.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0293 -189.5889 -172.7584 8.7574 4.8633 -4.3614

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