GENERAL INFO

Title: pyrimorph_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399542
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H25ClN2O2
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: -1573.95229753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -2.2378 4.7266 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6074 -175.5170 -182.0471 10.3737 0.3050 -8.4662

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Energies

Energy Value Units
SCF Done: -1573.95229753 Eh
Zero-point correction 0.430302 Eh
Thermal correction to Energy 0.455136 Eh
Thermal correction to Enthalpy 0.456080 Eh
Thermal correction to Gibbs Free Energy 0.374589 Eh
Sum of electronic and zero-point Energies -1573.521995 Eh
Sum of electronic and thermal Energies -1573.497162 Eh
Sum of electronic and thermal Enthalpies -1573.496218 Eh
Sum of electronic and thermal Free Energies -1573.577708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -2.2378 4.7266 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6074 -175.5170 -182.0471 10.3737 0.3050 -8.4662

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Energies

Energy Value Units
SCF Done: -1573.95229753 Eh

Energy Value Units
HF -1573.9522975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -2.2378 4.7266 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6074 -175.5170 -182.0471 10.3737 0.3050 -8.4662

JOB |

Energies

Energy Value Units
SCF Done: -1573.95229753 Eh

Energy Value Units
HF -1573.9522975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -2.2378 4.7266 8.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6074 -175.5170 -182.0471 10.3737 0.3050 -8.4662

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.03115471 Eh

Energy Value Units
HF -1574.0311547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2116 -2.1678 4.7346 8.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7883 -174.9695 -181.4297 10.1916 -0.2684 -8.4442

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