GENERAL INFO

Title: DDT_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452573
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H9Cl5
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: -2840.21140959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.2573 -1.4931 1.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2483 -161.3884 -130.4002 -0.7256 2.4512 -2.9596

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Energies

Energy Value Units
SCF Done: -2840.21140959 Eh
Zero-point correction 0.189796 Eh
Thermal correction to Energy 0.207280 Eh
Thermal correction to Enthalpy 0.208224 Eh
Thermal correction to Gibbs Free Energy 0.141732 Eh
Sum of electronic and zero-point Energies -2840.021614 Eh
Sum of electronic and thermal Energies -2840.004129 Eh
Sum of electronic and thermal Enthalpies -2840.003185 Eh
Sum of electronic and thermal Free Energies -2840.069678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.2573 -1.4931 1.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2483 -161.3884 -130.4002 -0.7256 2.4512 -2.9596

JOB |

Energies

Energy Value Units
SCF Done: -2840.21140959 Eh

Energy Value Units
HF -2840.2114096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.2573 -1.4931 1.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2483 -161.3884 -130.4002 -0.7256 2.4512 -2.9596

JOB |

Energies

Energy Value Units
SCF Done: -2840.21140959 Eh

Energy Value Units
HF -2840.2114096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 -0.2573 -1.4931 1.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2483 -161.3884 -130.4002 -0.7256 2.4512 -2.9596

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2840.27193772 Eh

Energy Value Units
HF -2840.2719377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 -0.1154 -1.4375 1.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9495 -160.3265 -130.3159 -0.7475 2.3553 -2.7358

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