GENERAL INFO

Title: diclocymet_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400261
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

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Energies

Energy Value Units
SCF Done: -1687.90778971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1904 1.9146 5.4236 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7710 -125.6889 -138.9223 -7.1246 25.4690 -0.8839

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Energies

Energy Value Units
SCF Done: -1687.90778971 Eh
Zero-point correction 0.303501 Eh
Thermal correction to Energy 0.324523 Eh
Thermal correction to Enthalpy 0.325468 Eh
Thermal correction to Gibbs Free Energy 0.252167 Eh
Sum of electronic and zero-point Energies -1687.604289 Eh
Sum of electronic and thermal Energies -1687.583266 Eh
Sum of electronic and thermal Enthalpies -1687.582322 Eh
Sum of electronic and thermal Free Energies -1687.655623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1904 1.9146 5.4236 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7710 -125.6889 -138.9223 -7.1246 25.4690 -0.8839

JOB |

Energies

Energy Value Units
SCF Done: -1687.90778971 Eh

Energy Value Units
HF -1687.9077897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1904 1.9146 5.4236 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7710 -125.6889 -138.9223 -7.1246 25.4690 -0.8839

JOB |

Energies

Energy Value Units
SCF Done: -1687.90778971 Eh

Energy Value Units
HF -1687.9077897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1904 1.9146 5.4236 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7710 -125.6889 -138.9223 -7.1246 25.4690 -0.8839

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1687.96740485 Eh

Energy Value Units
HF -1687.9674049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2109 1.9207 5.4094 7.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5203 -125.4079 -138.6451 -7.2554 25.3239 -0.8078

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