GENERAL INFO

Title: propanil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403063
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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: -1398.99407751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3784 -7.1489 0.0321 8.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9809 -85.2788 -92.7781 -11.1177 0.1950 -0.0395

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Energies

Energy Value Units
SCF Done: -1398.99407751 Eh
Zero-point correction 0.163781 Eh
Thermal correction to Energy 0.176658 Eh
Thermal correction to Enthalpy 0.177602 Eh
Thermal correction to Gibbs Free Energy 0.121994 Eh
Sum of electronic and zero-point Energies -1398.830297 Eh
Sum of electronic and thermal Energies -1398.817420 Eh
Sum of electronic and thermal Enthalpies -1398.816476 Eh
Sum of electronic and thermal Free Energies -1398.872084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3784 -7.1489 0.0321 8.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9808 -85.2788 -92.7781 -11.1177 0.1950 -0.0395

JOB |

Energies

Energy Value Units
SCF Done: -1398.99407751 Eh

Energy Value Units
HF -1398.9940775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3784 -7.1489 0.0321 8.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9809 -85.2788 -92.7781 -11.1177 0.1950 -0.0395

JOB |

Energies

Energy Value Units
SCF Done: -1398.99407751 Eh

Energy Value Units
HF -1398.9940775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3784 -7.1489 0.0321 8.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9809 -85.2788 -92.7781 -11.1177 0.1950 -0.0395

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1399.03720626 Eh

Energy Value Units
HF -1399.0372063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3945 -7.0610 0.0303 8.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9171 -85.2542 -92.2983 -11.0399 0.1852 -0.0388

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