GENERAL INFO

Title: dmpa_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279073
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: -2255.02837315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 3.6193 -0.6899 3.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3825 -134.3933 -123.4234 9.5690 5.2945 -3.0497

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Energies

Energy Value Units
SCF Done: -2255.02837315 Eh
Zero-point correction 0.232395 Eh
Thermal correction to Energy 0.251883 Eh
Thermal correction to Enthalpy 0.252828 Eh
Thermal correction to Gibbs Free Energy 0.182798 Eh
Sum of electronic and zero-point Energies -2254.795978 Eh
Sum of electronic and thermal Energies -2254.776490 Eh
Sum of electronic and thermal Enthalpies -2254.775546 Eh
Sum of electronic and thermal Free Energies -2254.845575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 3.6193 -0.6899 3.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3825 -134.3933 -123.4234 9.5690 5.2945 -3.0497

JOB |

Energies

Energy Value Units
SCF Done: -2255.02837315 Eh

Energy Value Units
HF -2255.0283731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 3.6193 -0.6899 3.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3825 -134.3933 -123.4234 9.5690 5.2945 -3.0497

JOB |

Energies

Energy Value Units
SCF Done: -2255.02837315 Eh

Energy Value Units
HF -2255.0283731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 3.6193 -0.6899 3.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3825 -134.3933 -123.4234 9.5690 5.2945 -3.0497

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2255.11529383 Eh

Energy Value Units
HF -2255.1152938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 3.6543 -0.5602 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7385 -134.0554 -122.8858 9.8063 5.1808 -3.2374

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