GENERAL INFO

Title: linuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403122
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: -1529.55187870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8832 3.6745 1.1835 7.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1074 -101.5890 -103.7930 -13.9594 -3.1390 1.7817

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Energies

Energy Value Units
SCF Done: -1529.55187870 Eh
Zero-point correction 0.184132 Eh
Thermal correction to Energy 0.198485 Eh
Thermal correction to Enthalpy 0.199430 Eh
Thermal correction to Gibbs Free Energy 0.141879 Eh
Sum of electronic and zero-point Energies -1529.367746 Eh
Sum of electronic and thermal Energies -1529.353393 Eh
Sum of electronic and thermal Enthalpies -1529.352449 Eh
Sum of electronic and thermal Free Energies -1529.410000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8832 3.6745 1.1835 7.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1074 -101.5890 -103.7930 -13.9594 -3.1390 1.7817

JOB |

Energies

Energy Value Units
SCF Done: -1529.55187870 Eh

Energy Value Units
HF -1529.5518787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8832 3.6745 1.1835 7.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1074 -101.5890 -103.7930 -13.9594 -3.1390 1.7817

JOB |

Energies

Energy Value Units
SCF Done: -1529.55187870 Eh

Energy Value Units
HF -1529.5518787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8832 3.6745 1.1835 7.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1074 -101.5890 -103.7930 -13.9594 -3.1390 1.7817

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1529.60465748 Eh

Energy Value Units
HF -1529.6046575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8910 3.6833 1.1098 7.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3675 -101.5214 -103.2867 -13.9436 -2.9165 1.6558

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