GENERAL INFO

Title: dmpa_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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: -2255.02837357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 3.6180 -0.6884 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3941 -134.3944 -123.4219 9.5630 5.2974 -3.0561

JOB |

Energies

Energy Value Units
SCF Done: -2255.02837357 Eh
Zero-point correction 0.232395 Eh
Thermal correction to Energy 0.251885 Eh
Thermal correction to Enthalpy 0.252829 Eh
Thermal correction to Gibbs Free Energy 0.182796 Eh
Sum of electronic and zero-point Energies -2254.795979 Eh
Sum of electronic and thermal Energies -2254.776488 Eh
Sum of electronic and thermal Enthalpies -2254.775544 Eh
Sum of electronic and thermal Free Energies -2254.845577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 3.6180 -0.6884 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3941 -134.3944 -123.4219 9.5630 5.2974 -3.0561

JOB |

Energies

Energy Value Units
SCF Done: -2255.02837357 Eh

Energy Value Units
HF -2255.0283736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 3.6180 -0.6884 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3941 -134.3944 -123.4219 9.5630 5.2974 -3.0561

JOB |

Energies

Energy Value Units
SCF Done: -2255.02837357 Eh

Energy Value Units
HF -2255.0283736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 3.6180 -0.6884 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3941 -134.3944 -123.4219 9.5630 5.2974 -3.0561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2255.11529699 Eh

Energy Value Units
HF -2255.115297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0772 3.6530 -0.5588 3.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7485 -134.0566 -122.8844 9.8001 5.1834 -3.2436

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