GENERAL INFO

Title: diuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403154
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1454.36340162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2994 4.8827 1.5365 8.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8505 -94.3068 -99.7490 17.7472 3.2197 -1.8987

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Energies

Energy Value Units
SCF Done: -1454.36340162 Eh
Zero-point correction 0.180341 Eh
Thermal correction to Energy 0.194750 Eh
Thermal correction to Enthalpy 0.195694 Eh
Thermal correction to Gibbs Free Energy 0.136950 Eh
Sum of electronic and zero-point Energies -1454.183061 Eh
Sum of electronic and thermal Energies -1454.168652 Eh
Sum of electronic and thermal Enthalpies -1454.167708 Eh
Sum of electronic and thermal Free Energies -1454.226451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2994 4.8827 1.5365 8.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8505 -94.3068 -99.7490 17.7472 3.2197 -1.8987

JOB |

Energies

Energy Value Units
SCF Done: -1454.36340162 Eh

Energy Value Units
HF -1454.3634016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2994 4.8827 1.5365 8.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8505 -94.3068 -99.7490 17.7472 3.2197 -1.8987

JOB |

Energies

Energy Value Units
SCF Done: -1454.36340162 Eh

Energy Value Units
HF -1454.3634016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2994 4.8827 1.5365 8.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8505 -94.3068 -99.7490 17.7472 3.2197 -1.8987

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1454.41106179 Eh

Energy Value Units
HF -1454.4110618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2989 4.8073 1.5172 8.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0468 -94.3433 -99.2074 17.4411 3.2230 -1.8549

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