GENERAL INFO

Title: Teflubenzuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344232
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: -2117.27178996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8323 -1.1909 0.1306 9.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461

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Energies

Energy Value Units
SCF Done: -2117.27178996 Eh
Zero-point correction 0.182603 Eh
Thermal correction to Energy 0.203460 Eh
Thermal correction to Enthalpy 0.204404 Eh
Thermal correction to Gibbs Free Energy 0.129580 Eh
Sum of electronic and zero-point Energies -2117.089187 Eh
Sum of electronic and thermal Energies -2117.068330 Eh
Sum of electronic and thermal Enthalpies -2117.067386 Eh
Sum of electronic and thermal Free Energies -2117.142209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8323 -1.1909 0.1306 9.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461

JOB |

Energies

Energy Value Units
SCF Done: -2117.27178996 Eh

Energy Value Units
HF -2117.27179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8323 -1.1909 0.1306 9.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461

JOB |

Energies

Energy Value Units
SCF Done: -2117.27178996 Eh

Energy Value Units
HF -2117.27179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8323 -1.1909 0.1306 9.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8483 -162.8706 -149.1158 8.4647 0.3598 -2.5461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2117.36345480 Eh

Energy Value Units
HF -2117.3634548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6725 -1.0573 0.1532 9.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2289 -161.9264 -148.2118 8.5447 0.3773 -2.7397

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