GENERAL INFO

Title: Diflubenzuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344339
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9ClF2N2O2
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: -1459.13346760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7319 -0.5661 -0.3414 8.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250

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Energies

Energy Value Units
SCF Done: -1459.13346760 Eh
Zero-point correction 0.208501 Eh
Thermal correction to Energy 0.226334 Eh
Thermal correction to Enthalpy 0.227278 Eh
Thermal correction to Gibbs Free Energy 0.159461 Eh
Sum of electronic and zero-point Energies -1458.924967 Eh
Sum of electronic and thermal Energies -1458.907134 Eh
Sum of electronic and thermal Enthalpies -1458.906189 Eh
Sum of electronic and thermal Free Energies -1458.974006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7319 -0.5661 -0.3414 8.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250

JOB |

Energies

Energy Value Units
SCF Done: -1459.13346760 Eh

Energy Value Units
HF -1459.1334676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7319 -0.5661 -0.3414 8.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250

JOB |

Energies

Energy Value Units
SCF Done: -1459.13346760 Eh

Energy Value Units
HF -1459.1334676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7319 -0.5661 -0.3414 8.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4484 -131.4925 -132.1150 -7.1794 -3.6302 -2.0250

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1459.20637347 Eh

Energy Value Units
HF -1459.2063735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6519 -0.5608 -0.3480 8.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7296 -130.7452 -131.4063 -7.0503 -3.5337 -2.2182

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