GENERAL INFO

Title: linuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10Cl2N2O2
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: -1529.54577571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0078 3.9897 1.7766 7.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3236 -102.1665 -103.3057 -14.6121 -3.8304 0.8259

JOB |

Energies

Energy Value Units
SCF Done: -1529.54577571 Eh
Zero-point correction 0.184297 Eh
Thermal correction to Energy 0.199457 Eh
Thermal correction to Enthalpy 0.200402 Eh
Thermal correction to Gibbs Free Energy 0.140172 Eh
Sum of electronic and zero-point Energies -1529.361479 Eh
Sum of electronic and thermal Energies -1529.346318 Eh
Sum of electronic and thermal Enthalpies -1529.345374 Eh
Sum of electronic and thermal Free Energies -1529.405604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0078 3.9897 1.7766 7.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3236 -102.1665 -103.3057 -14.6121 -3.8304 0.8259

JOB |

Energies

Energy Value Units
SCF Done: -1529.54577571 Eh

Energy Value Units
HF -1529.5457757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0078 3.9897 1.7766 7.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3236 -102.1665 -103.3057 -14.6121 -3.8304 0.8259

JOB |

Energies

Energy Value Units
SCF Done: -1529.54577571 Eh

Energy Value Units
HF -1529.5457757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0078 3.9897 1.7766 7.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3236 -102.1665 -103.3057 -14.6121 -3.8304 0.8259

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.59829735 Eh

Energy Value Units
HF -1529.5982974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0231 4.0147 1.7039 7.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6778 -102.0621 -102.8407 -14.6452 -3.6178 0.7178

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