GENERAL INFO

Title: mcpb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244857
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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: -1113.15069645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7836 1.5772 -0.8478 4.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0261 -94.3852 -91.2112 4.2352 1.9518 1.4365

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Energies

Energy Value Units
SCF Done: -1113.15069645 Eh
Zero-point correction 0.222328 Eh
Thermal correction to Energy 0.237306 Eh
Thermal correction to Enthalpy 0.238250 Eh
Thermal correction to Gibbs Free Energy 0.177572 Eh
Sum of electronic and zero-point Energies -1112.928368 Eh
Sum of electronic and thermal Energies -1112.913391 Eh
Sum of electronic and thermal Enthalpies -1112.912446 Eh
Sum of electronic and thermal Free Energies -1112.973125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7836 1.5772 -0.8478 4.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0261 -94.3852 -91.2112 4.2352 1.9518 1.4365

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Energies

Energy Value Units
SCF Done: -1113.15069645 Eh

Energy Value Units
HF -1113.1506965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7836 1.5772 -0.8478 4.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0261 -94.3852 -91.2112 4.2352 1.9518 1.4365

JOB |

Energies

Energy Value Units
SCF Done: -1113.15069645 Eh

Energy Value Units
HF -1113.1506965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7836 1.5772 -0.8478 4.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0261 -94.3852 -91.2112 4.2352 1.9518 1.4365

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19932995 Eh

Energy Value Units
HF -1113.19933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8371 1.7179 -0.8573 4.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2770 -94.2384 -90.9029 4.4639 2.0103 1.4550

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