GENERAL INFO

Title: Teflubenzuron_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344230
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H6Cl2F4N2O2
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: -2117.27061558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4447 1.7779 -0.2014 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2888 -155.9109 -154.6215 -8.9644 8.3960 5.1005

JOB |

Energies

Energy Value Units
SCF Done: -2117.27061558 Eh
Zero-point correction 0.182209 Eh
Thermal correction to Energy 0.203095 Eh
Thermal correction to Enthalpy 0.204039 Eh
Thermal correction to Gibbs Free Energy 0.128955 Eh
Sum of electronic and zero-point Energies -2117.088406 Eh
Sum of electronic and thermal Energies -2117.067521 Eh
Sum of electronic and thermal Enthalpies -2117.066576 Eh
Sum of electronic and thermal Free Energies -2117.141661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4447 1.7779 -0.2014 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2888 -155.9109 -154.6215 -8.9644 8.3960 5.1005

JOB |

Energies

Energy Value Units
SCF Done: -2117.27061558 Eh

Energy Value Units
HF -2117.2706156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4447 1.7779 -0.2014 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2888 -155.9109 -154.6215 -8.9644 8.3960 5.1005

JOB |

Energies

Energy Value Units
SCF Done: -2117.27061558 Eh

Energy Value Units
HF -2117.2706156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4447 1.7779 -0.2014 9.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2888 -155.9109 -154.6215 -8.9644 8.3960 5.1005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2117.36206926 Eh

Energy Value Units
HF -2117.3620693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2797 1.6797 -0.2471 9.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6901 -154.9452 -153.8364 -8.7008 8.2379 5.1015

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