GENERAL INFO

Title: Lufenuron_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344268
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H8Cl2F8N2O3
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: -2707.60114337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8746 -1.1842 0.9548 9.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4937 -207.7405 -196.4915 17.2874 -9.5408 -4.5668

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Energies

Energy Value Units
SCF Done: -2707.60114337 Eh
Zero-point correction 0.239376 Eh
Thermal correction to Energy 0.268127 Eh
Thermal correction to Enthalpy 0.269071 Eh
Thermal correction to Gibbs Free Energy 0.173933 Eh
Sum of electronic and zero-point Energies -2707.361768 Eh
Sum of electronic and thermal Energies -2707.333016 Eh
Sum of electronic and thermal Enthalpies -2707.332072 Eh
Sum of electronic and thermal Free Energies -2707.427210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8746 -1.1842 0.9548 9.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4937 -207.7405 -196.4915 17.2874 -9.5408 -4.5668

JOB |

Energies

Energy Value Units
SCF Done: -2707.60114337 Eh

Energy Value Units
HF -2707.6011434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8746 -1.1842 0.9548 9.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4937 -207.7405 -196.4915 17.2874 -9.5408 -4.5668

JOB |

Energies

Energy Value Units
SCF Done: -2707.60114337 Eh

Energy Value Units
HF -2707.6011434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8746 -1.1842 0.9548 9.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4937 -207.7405 -196.4915 17.2874 -9.5408 -4.5668

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2707.73123053 Eh

Energy Value Units
HF -2707.7312305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6471 -1.1768 0.8733 8.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3476 -206.3850 -195.0796 16.9202 -9.1080 -4.7292

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