GENERAL INFO

Title: Noviflumuron_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344240
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H7Cl2F9N2O3
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: -2806.85725029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5302 2.3119 -1.3215 10.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223

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Energies

Energy Value Units
SCF Done: -2806.85725029 Eh
Zero-point correction 0.231427 Eh
Thermal correction to Energy 0.260905 Eh
Thermal correction to Enthalpy 0.261849 Eh
Thermal correction to Gibbs Free Energy 0.166638 Eh
Sum of electronic and zero-point Energies -2806.625823 Eh
Sum of electronic and thermal Energies -2806.596345 Eh
Sum of electronic and thermal Enthalpies -2806.595401 Eh
Sum of electronic and thermal Free Energies -2806.690613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5302 2.3119 -1.3215 10.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223

JOB |

Energies

Energy Value Units
SCF Done: -2806.85725029 Eh

Energy Value Units
HF -2806.8572503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5302 2.3119 -1.3215 10.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223

JOB |

Energies

Energy Value Units
SCF Done: -2806.85725029 Eh

Energy Value Units
HF -2806.8572503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5302 2.3119 -1.3215 10.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1678 -213.3480 -202.8731 7.7727 -9.5624 -2.7223

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.99407334 Eh

Energy Value Units
HF -2806.9940733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3200 2.1121 -1.2870 10.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6374 -212.0949 -201.1947 7.3750 -9.0607 -2.9036

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