GENERAL INFO

Title: barban_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370194
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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: -1550.44058527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4156 -1.8821 -0.0372 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7827 -101.5597 -112.5108 -10.7429 -0.0357 0.0650

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Energies

Energy Value Units
SCF Done: -1550.44058527 Eh
Zero-point correction 0.178433 Eh
Thermal correction to Energy 0.193063 Eh
Thermal correction to Enthalpy 0.194007 Eh
Thermal correction to Gibbs Free Energy 0.133935 Eh
Sum of electronic and zero-point Energies -1550.262153 Eh
Sum of electronic and thermal Energies -1550.247522 Eh
Sum of electronic and thermal Enthalpies -1550.246578 Eh
Sum of electronic and thermal Free Energies -1550.306650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4156 -1.8821 -0.0372 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7827 -101.5597 -112.5108 -10.7429 -0.0357 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -1550.44058527 Eh

Energy Value Units
HF -1550.4405853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4156 -1.8821 -0.0372 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7827 -101.5597 -112.5108 -10.7429 -0.0357 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -1550.44058527 Eh

Energy Value Units
HF -1550.4405853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4156 -1.8821 -0.0372 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7827 -101.5597 -112.5108 -10.7429 -0.0357 0.0650

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1550.49633389 Eh

Energy Value Units
HF -1550.4963339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4424 -1.9573 -0.0379 2.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0384 -101.4611 -111.9500 -10.8595 -0.0386 0.0641

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