GENERAL INFO

Title: Flucycloxuron_Z_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344310
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H20ClF2N3O3
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

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Energies

Energy Value Units
SCF Done: -2014.99271444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9025 0.6403 1.8771 6.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4425 -210.1419 -204.9630 34.9990 0.6148 7.4172

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Energies

Energy Value Units
SCF Done: -2014.99271444 Eh
Zero-point correction 0.404847 Eh
Thermal correction to Energy 0.435014 Eh
Thermal correction to Enthalpy 0.435958 Eh
Thermal correction to Gibbs Free Energy 0.335386 Eh
Sum of electronic and zero-point Energies -2014.587868 Eh
Sum of electronic and thermal Energies -2014.557700 Eh
Sum of electronic and thermal Enthalpies -2014.556756 Eh
Sum of electronic and thermal Free Energies -2014.657328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9025 0.6403 1.8771 6.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4425 -210.1419 -204.9630 34.9990 0.6148 7.4172

JOB |

Energies

Energy Value Units
SCF Done: -2014.99271444 Eh

Energy Value Units
HF -2014.9927144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9025 0.6403 1.8771 6.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4425 -210.1419 -204.9630 34.9990 0.6148 7.4172

JOB |

Energies

Energy Value Units
SCF Done: -2014.99271444 Eh

Energy Value Units
HF -2014.9927144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9025 0.6403 1.8771 6.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4425 -210.1419 -204.9630 34.9990 0.6148 7.4172

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2015.10310310 Eh

Energy Value Units
HF -2015.1031031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7802 0.5333 1.8552 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5294 -209.3721 -204.4532 34.5059 0.4738 7.1637

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