GENERAL INFO

Title: mcpb_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378078
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: -1113.14926379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7774 -2.7932 0.0714 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4358 -93.9968 -97.3728 16.8415 -0.3499 0.2952

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Energies

Energy Value Units
SCF Done: -1113.14926379 Eh
Zero-point correction 0.221700 Eh
Thermal correction to Energy 0.237118 Eh
Thermal correction to Enthalpy 0.238062 Eh
Thermal correction to Gibbs Free Energy 0.175433 Eh
Sum of electronic and zero-point Energies -1112.927564 Eh
Sum of electronic and thermal Energies -1112.912146 Eh
Sum of electronic and thermal Enthalpies -1112.911202 Eh
Sum of electronic and thermal Free Energies -1112.973831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7774 -2.7932 0.0714 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4358 -93.9968 -97.3728 16.8415 -0.3499 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -1113.14926379 Eh

Energy Value Units
HF -1113.1492638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7774 -2.7932 0.0714 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4358 -93.9968 -97.3728 16.8415 -0.3499 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -1113.14926379 Eh

Energy Value Units
HF -1113.1492638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7774 -2.7932 0.0714 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4358 -93.9968 -97.3728 16.8415 -0.3499 0.2952

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1113.19810750 Eh

Energy Value Units
HF -1113.1981075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8028 -2.7390 0.0735 4.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1198 -93.7340 -96.9873 17.1320 -0.3611 0.2850

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