GENERAL INFO

Title: dimethachlone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397580
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl2NO2
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: -1511.16568475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8898 -0.0001 -0.0002 4.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5983 -110.0833 -110.9612 -0.0003 -0.0003 11.7646

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Energies

Energy Value Units
SCF Done: -1511.16568475 Eh
Zero-point correction 0.152339 Eh
Thermal correction to Energy 0.165297 Eh
Thermal correction to Enthalpy 0.166241 Eh
Thermal correction to Gibbs Free Energy 0.110836 Eh
Sum of electronic and zero-point Energies -1511.013346 Eh
Sum of electronic and thermal Energies -1511.000388 Eh
Sum of electronic and thermal Enthalpies -1510.999443 Eh
Sum of electronic and thermal Free Energies -1511.054849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8898 -0.0001 -0.0002 4.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5983 -110.0833 -110.9612 -0.0003 -0.0003 11.7646

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Energies

Energy Value Units
SCF Done: -1511.16568475 Eh

Energy Value Units
HF -1511.1656848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8898 -0.0001 -0.0002 4.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5983 -110.0833 -110.9612 -0.0003 -0.0003 11.7646

JOB |

Energies

Energy Value Units
SCF Done: -1511.16568475 Eh

Energy Value Units
HF -1511.1656848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8898 -0.0001 -0.0002 4.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5983 -110.0833 -110.9612 -0.0003 -0.0003 11.7646

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1511.21635561 Eh

Energy Value Units
HF -1511.2163556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8520 -0.0001 -0.0002 4.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7234 -109.8384 -110.4086 -0.0003 -0.0003 11.6028

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