GENERAL INFO

Title: mcpb_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244854
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: -1113.14943927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1053 0.3037 -2.4960 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2493 -87.7648 -102.0226 8.7713 6.7183 0.4571

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Energies

Energy Value Units
SCF Done: -1113.14943927 Eh
Zero-point correction 0.222196 Eh
Thermal correction to Energy 0.237285 Eh
Thermal correction to Enthalpy 0.238229 Eh
Thermal correction to Gibbs Free Energy 0.177435 Eh
Sum of electronic and zero-point Energies -1112.927243 Eh
Sum of electronic and thermal Energies -1112.912154 Eh
Sum of electronic and thermal Enthalpies -1112.911210 Eh
Sum of electronic and thermal Free Energies -1112.972004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1053 0.3037 -2.4960 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2493 -87.7648 -102.0226 8.7713 6.7183 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -1113.14943927 Eh

Energy Value Units
HF -1113.1494393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1053 0.3037 -2.4960 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2493 -87.7648 -102.0226 8.7713 6.7183 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -1113.14943927 Eh

Energy Value Units
HF -1113.1494393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1053 0.3037 -2.4960 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2493 -87.7648 -102.0226 8.7713 6.7183 0.4571

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19821993 Eh

Energy Value Units
HF -1113.1982199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1582 0.4202 -2.5335 5.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3993 -87.7201 -101.5598 8.7232 7.0436 0.5011

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