GENERAL INFO

Title: tecloftalam_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402467
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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: -3578.55957674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 1.7145 0.0139 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7914 -167.0180 -186.2394 4.5513 9.5779 3.2698

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Energies

Energy Value Units
SCF Done: -3578.55957674 Eh
Zero-point correction 0.163795 Eh
Thermal correction to Energy 0.186435 Eh
Thermal correction to Enthalpy 0.187379 Eh
Thermal correction to Gibbs Free Energy 0.107182 Eh
Sum of electronic and zero-point Energies -3578.395782 Eh
Sum of electronic and thermal Energies -3578.373142 Eh
Sum of electronic and thermal Enthalpies -3578.372197 Eh
Sum of electronic and thermal Free Energies -3578.452394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 1.7145 0.0139 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7914 -167.0180 -186.2394 4.5513 9.5779 3.2698

JOB |

Energies

Energy Value Units
SCF Done: -3578.55957674 Eh

Energy Value Units
HF -3578.5595767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 1.7145 0.0139 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7914 -167.0180 -186.2394 4.5513 9.5779 3.2698

JOB |

Energies

Energy Value Units
SCF Done: -3578.55957674 Eh

Energy Value Units
HF -3578.5595767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 1.7145 0.0139 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7914 -167.0180 -186.2394 4.5513 9.5779 3.2698

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3578.65012784 Eh

Energy Value Units
HF -3578.6501278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1444 1.6443 0.0628 1.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0987 -166.6322 -185.2095 4.2341 9.1049 3.2842

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