GENERAL INFO

Title: boscalid_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249572
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2N2O
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: -1798.62646173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7224 1.8470 -7.2836 7.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6650 -153.8512 -143.4445 -13.7950 -18.8241 -2.1073

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Energies

Energy Value Units
SCF Done: -1798.62646173 Eh
Zero-point correction 0.257173 Eh
Thermal correction to Energy 0.276269 Eh
Thermal correction to Enthalpy 0.277213 Eh
Thermal correction to Gibbs Free Energy 0.205869 Eh
Sum of electronic and zero-point Energies -1798.369288 Eh
Sum of electronic and thermal Energies -1798.350193 Eh
Sum of electronic and thermal Enthalpies -1798.349249 Eh
Sum of electronic and thermal Free Energies -1798.420592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7224 1.8470 -7.2836 7.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6650 -153.8512 -143.4445 -13.7950 -18.8241 -2.1073

JOB |

Energies

Energy Value Units
SCF Done: -1798.62646173 Eh

Energy Value Units
HF -1798.6264617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7224 1.8470 -7.2836 7.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6650 -153.8512 -143.4445 -13.7950 -18.8241 -2.1073

JOB |

Energies

Energy Value Units
SCF Done: -1798.62646173 Eh

Energy Value Units
HF -1798.6264617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7224 1.8470 -7.2836 7.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6650 -153.8512 -143.4445 -13.7950 -18.8241 -2.1073

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1798.69757270 Eh

Energy Value Units
HF -1798.6975727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 1.7885 -7.1345 7.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4516 -153.8050 -142.9436 -13.7199 -18.4539 -2.1517

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