GENERAL INFO

Title: dicloran_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398527
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
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

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Energies

Energy Value Units
SCF Done: -1411.52620908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7720 0.0000 0.0051 8.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7234 -84.2817 -83.9550 0.0000 -0.0138 0.0003

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Energies

Energy Value Units
SCF Done: -1411.52620908 Eh
Zero-point correction 0.099905 Eh
Thermal correction to Energy 0.110680 Eh
Thermal correction to Enthalpy 0.111625 Eh
Thermal correction to Gibbs Free Energy 0.062269 Eh
Sum of electronic and zero-point Energies -1411.426304 Eh
Sum of electronic and thermal Energies -1411.415529 Eh
Sum of electronic and thermal Enthalpies -1411.414584 Eh
Sum of electronic and thermal Free Energies -1411.463940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7720 -0.0000 0.0051 8.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7234 -84.2817 -83.9550 -0.0000 -0.0138 0.0003

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Energies

Energy Value Units
SCF Done: -1411.52620908 Eh

Energy Value Units
HF -1411.5262091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7720 -0.0000 0.0051 8.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7234 -84.2817 -83.9550 0.0000 -0.0138 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1411.52620908 Eh

Energy Value Units
HF -1411.5262091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7720 -0.0000 0.0051 8.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7234 -84.2817 -83.9550 0.0000 -0.0138 0.0003

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1411.57161952 Eh

Energy Value Units
HF -1411.5716195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6135 0.0000 0.0048 8.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0466 -83.6553 -83.4749 0.0000 -0.0128 0.0003

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