GENERAL INFO

Title: Bistrifluron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344358
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: -2133.42491045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5415 1.2179 0.4021 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3225 -192.7386 -173.8069 -9.0104 4.4358 5.4711

JOB |

Energies

Energy Value Units
SCF Done: -2133.42491045 Eh
Zero-point correction 0.216445 Eh
Thermal correction to Energy 0.241587 Eh
Thermal correction to Enthalpy 0.242531 Eh
Thermal correction to Gibbs Free Energy 0.157355 Eh
Sum of electronic and zero-point Energies -2133.208465 Eh
Sum of electronic and thermal Energies -2133.183323 Eh
Sum of electronic and thermal Enthalpies -2133.182379 Eh
Sum of electronic and thermal Free Energies -2133.267556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5415 1.2179 0.4021 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3225 -192.7386 -173.8069 -9.0104 4.4358 5.4711

JOB |

Energies

Energy Value Units
SCF Done: -2133.42491045 Eh

Energy Value Units
HF -2133.4249105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5415 1.2179 0.4021 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3225 -192.7386 -173.8069 -9.0104 4.4358 5.4711

JOB |

Energies

Energy Value Units
SCF Done: -2133.42491045 Eh

Energy Value Units
HF -2133.4249105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5415 1.2179 0.4021 9.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3225 -192.7386 -173.8069 -9.0104 4.4358 5.4711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2133.54120179 Eh

Energy Value Units
HF -2133.5412018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3146 1.1563 0.4162 9.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6781 -190.8305 -172.5390 -9.0249 4.3206 5.5739

Report data Creative Commons License
This HTML file Creative Commons License