GENERAL INFO

Title: diclocymet_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl2N2O
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: -1687.90778952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1989 1.9076 5.4215 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8144 -125.7025 -138.9100 -7.1274 25.4639 -0.8801

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Energies

Energy Value Units
SCF Done: -1687.90778952 Eh
Zero-point correction 0.303495 Eh
Thermal correction to Energy 0.324521 Eh
Thermal correction to Enthalpy 0.325465 Eh
Thermal correction to Gibbs Free Energy 0.252127 Eh
Sum of electronic and zero-point Energies -1687.604295 Eh
Sum of electronic and thermal Energies -1687.583269 Eh
Sum of electronic and thermal Enthalpies -1687.582325 Eh
Sum of electronic and thermal Free Energies -1687.655663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1989 1.9076 5.4215 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8144 -125.7025 -138.9100 -7.1274 25.4639 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1687.90778952 Eh

Energy Value Units
HF -1687.9077895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1989 1.9076 5.4215 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8144 -125.7025 -138.9100 -7.1274 25.4639 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1687.90778952 Eh

Energy Value Units
HF -1687.9077895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1989 1.9076 5.4215 7.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8144 -125.7025 -138.9100 -7.1274 25.4639 -0.8801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1687.96740466 Eh

Energy Value Units
HF -1687.9674047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2195 1.9139 5.4073 7.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5635 -125.4212 -138.6327 -7.2581 25.3186 -0.8042

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