GENERAL INFO

Title: Noviflumuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344242
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: -2806.85714271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7156 0.1722 1.5864 9.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538

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Energies

Energy Value Units
SCF Done: -2806.85714271 Eh
Zero-point correction 0.231368 Eh
Thermal correction to Energy 0.260914 Eh
Thermal correction to Enthalpy 0.261858 Eh
Thermal correction to Gibbs Free Energy 0.165820 Eh
Sum of electronic and zero-point Energies -2806.625774 Eh
Sum of electronic and thermal Energies -2806.596229 Eh
Sum of electronic and thermal Enthalpies -2806.595285 Eh
Sum of electronic and thermal Free Energies -2806.691322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7156 0.1722 1.5864 9.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538

JOB |

Energies

Energy Value Units
SCF Done: -2806.85714271 Eh

Energy Value Units
HF -2806.8571427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7156 0.1722 1.5864 9.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538

JOB |

Energies

Energy Value Units
SCF Done: -2806.85714271 Eh

Energy Value Units
HF -2806.8571427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7156 0.1722 1.5864 9.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2806.99392335 Eh

Energy Value Units
HF -2806.9939234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5393 0.0697 1.4861 9.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4577 -215.5216 -197.1664 7.9291 -11.7147 -2.2835

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