GENERAL INFO

Title: Teflubenzuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344231
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: -2117.27044011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3515 1.8515 -0.3093 9.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4461 -153.1149 -157.4302 6.9003 -10.1619 4.4939

JOB |

Energies

Energy Value Units
SCF Done: -2117.27044011 Eh
Zero-point correction 0.182058 Eh
Thermal correction to Energy 0.202082 Eh
Thermal correction to Enthalpy 0.203027 Eh
Thermal correction to Gibbs Free Energy 0.131333 Eh
Sum of electronic and zero-point Energies -2117.088382 Eh
Sum of electronic and thermal Energies -2117.068358 Eh
Sum of electronic and thermal Enthalpies -2117.067414 Eh
Sum of electronic and thermal Free Energies -2117.139107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3515 1.8515 -0.3093 9.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4461 -153.1149 -157.4302 6.9003 -10.1619 4.4939

JOB |

Energies

Energy Value Units
SCF Done: -2117.27044011 Eh

Energy Value Units
HF -2117.2704401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3515 1.8515 -0.3093 9.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4461 -153.1149 -157.4302 6.9003 -10.1619 4.4939

JOB |

Energies

Energy Value Units
SCF Done: -2117.27044011 Eh

Energy Value Units
HF -2117.2704401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3515 1.8515 -0.3093 9.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4461 -153.1149 -157.4302 6.9003 -10.1619 4.4939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2117.36194029 Eh

Energy Value Units
HF -2117.3619403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1870 1.7620 -0.3351 9.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8430 -152.5105 -156.2753 6.6452 -9.9946 4.6085

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