GENERAL INFO

Title: ofurace_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380924
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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: -1284.09225663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2610 -9.5128 -2.3869 10.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4524 -122.4554 -113.7327 15.2948 3.6861 0.1023

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Energies

Energy Value Units
SCF Done: -1284.09225663 Eh
Zero-point correction 0.280499 Eh
Thermal correction to Energy 0.298602 Eh
Thermal correction to Enthalpy 0.299546 Eh
Thermal correction to Gibbs Free Energy 0.233669 Eh
Sum of electronic and zero-point Energies -1283.811758 Eh
Sum of electronic and thermal Energies -1283.793654 Eh
Sum of electronic and thermal Enthalpies -1283.792710 Eh
Sum of electronic and thermal Free Energies -1283.858588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2610 -9.5128 -2.3869 10.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4524 -122.4554 -113.7327 15.2948 3.6861 0.1023

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Energies

Energy Value Units
SCF Done: -1284.09225663 Eh

Energy Value Units
HF -1284.0922566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2610 -9.5128 -2.3869 10.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4524 -122.4554 -113.7327 15.2948 3.6861 0.1023

JOB |

Energies

Energy Value Units
SCF Done: -1284.09225663 Eh

Energy Value Units
HF -1284.0922566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2610 -9.5128 -2.3869 10.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4524 -122.4554 -113.7327 15.2948 3.6861 0.1023

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1284.15184105 Eh

Energy Value Units
HF -1284.1518411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1472 -9.3283 -2.3538 10.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8527 -122.0863 -113.6917 15.1300 3.4949 -0.0072

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