GENERAL INFO

Title: clomeprop_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378145
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO2
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: -1744.68548376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5242 0.1438 2.0927 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0356 -132.1585 -137.8313 6.4838 -5.1066 -4.2385

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Energies

Energy Value Units
SCF Done: -1744.68548376 Eh
Zero-point correction 0.276736 Eh
Thermal correction to Energy 0.295680 Eh
Thermal correction to Enthalpy 0.296625 Eh
Thermal correction to Gibbs Free Energy 0.227888 Eh
Sum of electronic and zero-point Energies -1744.408748 Eh
Sum of electronic and thermal Energies -1744.389803 Eh
Sum of electronic and thermal Enthalpies -1744.388859 Eh
Sum of electronic and thermal Free Energies -1744.457595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5242 0.1438 2.0927 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0356 -132.1585 -137.8313 6.4838 -5.1067 -4.2385

JOB |

Energies

Energy Value Units
SCF Done: -1744.68548376 Eh

Energy Value Units
HF -1744.6854838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5242 0.1438 2.0927 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0356 -132.1585 -137.8313 6.4838 -5.1066 -4.2385

JOB |

Energies

Energy Value Units
SCF Done: -1744.68548376 Eh

Energy Value Units
HF -1744.6854838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5242 0.1438 2.0927 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0356 -132.1585 -137.8313 6.4838 -5.1066 -4.2385

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1744.75283991 Eh

Energy Value Units
HF -1744.7528399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5099 0.2621 2.1290 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9381 -131.8486 -137.7691 6.6310 -5.1127 -4.0658

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