GENERAL INFO

Title: linuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245482
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1529.55209654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9562 -5.8527 0.8923 9.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2916 -99.1613 -103.6391 -4.2629 5.1480 -1.1394

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Energies

Energy Value Units
SCF Done: -1529.55209654 Eh
Zero-point correction 0.184235 Eh
Thermal correction to Energy 0.199415 Eh
Thermal correction to Enthalpy 0.200359 Eh
Thermal correction to Gibbs Free Energy 0.139929 Eh
Sum of electronic and zero-point Energies -1529.367862 Eh
Sum of electronic and thermal Energies -1529.352682 Eh
Sum of electronic and thermal Enthalpies -1529.351738 Eh
Sum of electronic and thermal Free Energies -1529.412168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9562 -5.8527 0.8923 9.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2916 -99.1613 -103.6391 -4.2629 5.1480 -1.1394

JOB |

Energies

Energy Value Units
SCF Done: -1529.55209654 Eh

Energy Value Units
HF -1529.5520965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9562 -5.8527 0.8923 9.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2916 -99.1613 -103.6391 -4.2629 5.1480 -1.1394

JOB |

Energies

Energy Value Units
SCF Done: -1529.55209654 Eh

Energy Value Units
HF -1529.5520965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9562 -5.8527 0.8923 9.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2916 -99.1613 -103.6391 -4.2629 5.1480 -1.1394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1529.60485972 Eh

Energy Value Units
HF -1529.6048597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9669 -5.8305 0.8214 9.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5344 -99.1295 -103.1458 -4.4765 4.8633 -1.0366

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