GENERAL INFO

Title: Lufenuron_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344269
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: -2707.60141304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8179 0.7410 -2.4914 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4673 -202.1727 -198.1181 23.6319 -20.4445 -0.7314

JOB |

Energies

Energy Value Units
SCF Done: -2707.60141304 Eh
Zero-point correction 0.239549 Eh
Thermal correction to Energy 0.268189 Eh
Thermal correction to Enthalpy 0.269134 Eh
Thermal correction to Gibbs Free Energy 0.175274 Eh
Sum of electronic and zero-point Energies -2707.361864 Eh
Sum of electronic and thermal Energies -2707.333224 Eh
Sum of electronic and thermal Enthalpies -2707.332279 Eh
Sum of electronic and thermal Free Energies -2707.426139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8179 0.7410 -2.4914 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4673 -202.1727 -198.1181 23.6319 -20.4445 -0.7314

JOB |

Energies

Energy Value Units
SCF Done: -2707.60141304 Eh

Energy Value Units
HF -2707.601413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8179 0.7410 -2.4914 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4673 -202.1727 -198.1181 23.6319 -20.4445 -0.7314

JOB |

Energies

Energy Value Units
SCF Done: -2707.60141304 Eh

Energy Value Units
HF -2707.601413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8179 0.7410 -2.4914 10.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4673 -202.1727 -198.1181 23.6319 -20.4445 -0.7314

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2707.73156412 Eh

Energy Value Units
HF -2707.7315641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5480 0.7506 -2.4268 9.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7969 -200.9111 -196.6463 23.2707 -19.7594 -0.3711

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