GENERAL INFO

Title: diuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403152
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O
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: -1454.35841962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2367 5.2774 2.0087 8.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4908 -93.8049 -100.0486 18.8931 3.1939 -2.2411

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Energies

Energy Value Units
SCF Done: -1454.35841962 Eh
Zero-point correction 0.180866 Eh
Thermal correction to Energy 0.195063 Eh
Thermal correction to Enthalpy 0.196007 Eh
Thermal correction to Gibbs Free Energy 0.138286 Eh
Sum of electronic and zero-point Energies -1454.177554 Eh
Sum of electronic and thermal Energies -1454.163357 Eh
Sum of electronic and thermal Enthalpies -1454.162413 Eh
Sum of electronic and thermal Free Energies -1454.220134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2367 5.2774 2.0087 8.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4908 -93.8049 -100.0486 18.8931 3.1939 -2.2411

JOB |

Energies

Energy Value Units
SCF Done: -1454.35841962 Eh

Energy Value Units
HF -1454.3584196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2367 5.2774 2.0087 8.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4908 -93.8049 -100.0486 18.8931 3.1939 -2.2411

JOB |

Energies

Energy Value Units
SCF Done: -1454.35841962 Eh

Energy Value Units
HF -1454.3584196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2367 5.2774 2.0087 8.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4908 -93.8049 -100.0486 18.8931 3.1939 -2.2411

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1454.40579119 Eh

Energy Value Units
HF -1454.4057912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2477 5.2179 2.0098 8.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7254 -93.8164 -99.5222 18.6327 3.2735 -2.2064

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