GENERAL INFO

Title: mcpb_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378080
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: -1113.14943916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1070 0.3055 -2.4953 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2399 -87.7646 -102.0226 -8.7708 -6.7152 0.4588

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Energies

Energy Value Units
SCF Done: -1113.14943916 Eh
Zero-point correction 0.222196 Eh
Thermal correction to Energy 0.237287 Eh
Thermal correction to Enthalpy 0.238231 Eh
Thermal correction to Gibbs Free Energy 0.177426 Eh
Sum of electronic and zero-point Energies -1112.927243 Eh
Sum of electronic and thermal Energies -1112.912152 Eh
Sum of electronic and thermal Enthalpies -1112.911208 Eh
Sum of electronic and thermal Free Energies -1112.972013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1070 0.3055 -2.4953 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2399 -87.7646 -102.0226 -8.7708 -6.7152 0.4588

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Energies

Energy Value Units
SCF Done: -1113.14943916 Eh

Energy Value Units
HF -1113.1494392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1070 0.3055 -2.4953 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2399 -87.7646 -102.0226 -8.7708 -6.7152 0.4588

JOB |

Energies

Energy Value Units
SCF Done: -1113.14943916 Eh

Energy Value Units
HF -1113.1494392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1070 0.3055 -2.4953 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2399 -87.7646 -102.0226 -8.7708 -6.7152 0.4588

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19822041 Eh

Energy Value Units
HF -1113.1982204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1599 0.4221 -2.5327 5.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3896 -87.7203 -101.5595 -8.7219 -7.0406 0.5028

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