GENERAL INFO

Title: chloranocryl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403209
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl2NO
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: -1437.08635331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7096 -6.6727 0.0575 8.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9161 -92.1208 -98.4559 8.1635 0.4323 0.4404

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Energies

Energy Value Units
SCF Done: -1437.08635331 Eh
Zero-point correction 0.168646 Eh
Thermal correction to Energy 0.182181 Eh
Thermal correction to Enthalpy 0.183126 Eh
Thermal correction to Gibbs Free Energy 0.126623 Eh
Sum of electronic and zero-point Energies -1436.917707 Eh
Sum of electronic and thermal Energies -1436.904172 Eh
Sum of electronic and thermal Enthalpies -1436.903228 Eh
Sum of electronic and thermal Free Energies -1436.959730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7096 -6.6727 0.0575 8.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9161 -92.1208 -98.4559 8.1635 0.4323 0.4404

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Energies

Energy Value Units
SCF Done: -1437.08635331 Eh

Energy Value Units
HF -1437.0863533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7096 -6.6727 0.0575 8.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9161 -92.1208 -98.4559 8.1635 0.4323 0.4404

JOB |

Energies

Energy Value Units
SCF Done: -1437.08635331 Eh

Energy Value Units
HF -1437.0863533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7096 -6.6727 0.0575 8.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9161 -92.1208 -98.4559 8.1635 0.4323 0.4404

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1437.13262061 Eh

Energy Value Units
HF -1437.1326206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7189 -6.5859 0.0584 8.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9383 -92.0967 -97.9468 8.1048 0.4459 0.4460

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