GENERAL INFO

Title: oxadiargyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365331
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14Cl2N2O3
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: -1835.86831174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7136 6.3382 -1.7326 7.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5552 -138.8048 -147.6704 -6.6088 11.1715 11.8808

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Energies

Energy Value Units
SCF Done: -1835.86831174 Eh
Zero-point correction 0.265428 Eh
Thermal correction to Energy 0.287025 Eh
Thermal correction to Enthalpy 0.287969 Eh
Thermal correction to Gibbs Free Energy 0.212732 Eh
Sum of electronic and zero-point Energies -1835.602884 Eh
Sum of electronic and thermal Energies -1835.581287 Eh
Sum of electronic and thermal Enthalpies -1835.580343 Eh
Sum of electronic and thermal Free Energies -1835.655580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7136 6.3382 -1.7326 7.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5552 -138.8048 -147.6704 -6.6088 11.1715 11.8808

JOB |

Energies

Energy Value Units
SCF Done: -1835.86831174 Eh

Energy Value Units
HF -1835.8683117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7136 6.3382 -1.7326 7.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5552 -138.8048 -147.6704 -6.6088 11.1715 11.8808

JOB |

Energies

Energy Value Units
SCF Done: -1835.86831174 Eh

Energy Value Units
HF -1835.8683117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7136 6.3382 -1.7326 7.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5552 -138.8048 -147.6704 -6.6088 11.1715 11.8808

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1835.94374779 Eh

Energy Value Units
HF -1835.9437478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6766 6.3081 -1.6915 7.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5453 -138.7540 -147.1484 -6.2885 11.0843 11.6636

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