GENERAL INFO

Title: 24-DB_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378199
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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: -1533.43915262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -5.5192 -0.0006 6.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6490 -104.0241 -102.6069 13.9868 0.0005 0.0001

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Energies

Energy Value Units
SCF Done: -1533.43915262 Eh
Zero-point correction 0.184774 Eh
Thermal correction to Energy 0.199727 Eh
Thermal correction to Enthalpy 0.200671 Eh
Thermal correction to Gibbs Free Energy 0.138903 Eh
Sum of electronic and zero-point Energies -1533.254379 Eh
Sum of electronic and thermal Energies -1533.239426 Eh
Sum of electronic and thermal Enthalpies -1533.238482 Eh
Sum of electronic and thermal Free Energies -1533.300249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -5.5192 -0.0006 6.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6490 -104.0241 -102.6069 13.9868 0.0005 0.0001

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Energies

Energy Value Units
SCF Done: -1533.43915262 Eh

Energy Value Units
HF -1533.4391526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -5.5192 -0.0006 6.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6490 -104.0241 -102.6069 13.9868 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1533.43915262 Eh

Energy Value Units
HF -1533.4391526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -5.5192 -0.0006 6.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6490 -104.0241 -102.6069 13.9868 0.0005 0.0001

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1533.49118313 Eh

Energy Value Units
HF -1533.4911831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1401 -5.4582 -0.0006 6.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2576 -103.7095 -102.1553 14.2436 0.0005 0.0001

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