GENERAL INFO

Title: mcpb_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378081
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: -1113.15039463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5007 -0.5683 1.4358 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4269 -85.0674 -100.3916 -4.9509 -11.3513 -2.8532

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Energies

Energy Value Units
SCF Done: -1113.15039463 Eh
Zero-point correction 0.222083 Eh
Thermal correction to Energy 0.237239 Eh
Thermal correction to Enthalpy 0.238183 Eh
Thermal correction to Gibbs Free Energy 0.177053 Eh
Sum of electronic and zero-point Energies -1112.928312 Eh
Sum of electronic and thermal Energies -1112.913156 Eh
Sum of electronic and thermal Enthalpies -1112.912212 Eh
Sum of electronic and thermal Free Energies -1112.973342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5007 -0.5683 1.4358 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4269 -85.0674 -100.3916 -4.9509 -11.3513 -2.8532

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Energies

Energy Value Units
SCF Done: -1113.15039463 Eh

Energy Value Units
HF -1113.1503946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5007 -0.5683 1.4358 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4269 -85.0674 -100.3916 -4.9509 -11.3513 -2.8532

JOB |

Energies

Energy Value Units
SCF Done: -1113.15039463 Eh

Energy Value Units
HF -1113.1503946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5007 -0.5683 1.4358 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4269 -85.0674 -100.3916 -4.9509 -11.3513 -2.8532

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19912644 Eh

Energy Value Units
HF -1113.1991264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5286 -0.4823 1.4392 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1247 -85.1160 -99.8354 -4.9628 -11.4690 -2.7054

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