GENERAL INFO

Title: Noviflumuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344241
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: -2806.85711357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6215 -1.2496 1.5780 9.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472

JOB |

Energies

Energy Value Units
SCF Done: -2806.85711357 Eh
Zero-point correction 0.231477 Eh
Thermal correction to Energy 0.260953 Eh
Thermal correction to Enthalpy 0.261897 Eh
Thermal correction to Gibbs Free Energy 0.166549 Eh
Sum of electronic and zero-point Energies -2806.625637 Eh
Sum of electronic and thermal Energies -2806.596160 Eh
Sum of electronic and thermal Enthalpies -2806.595216 Eh
Sum of electronic and thermal Free Energies -2806.690565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6215 -1.2496 1.5780 9.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472

JOB |

Energies

Energy Value Units
SCF Done: -2806.85711357 Eh

Energy Value Units
HF -2806.8571136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6215 -1.2496 1.5780 9.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472

JOB |

Energies

Energy Value Units
SCF Done: -2806.85711357 Eh

Energy Value Units
HF -2806.8571136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6215 -1.2496 1.5780 9.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4539 -214.7973 -199.9465 -13.8486 -11.1156 5.0472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2806.99389931 Eh

Energy Value Units
HF -2806.9938993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4627 -1.1153 1.4678 9.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4229 -213.2708 -198.4908 -13.5939 -10.6435 5.1333

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