GENERAL INFO

Title: Novaluron_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H9ClF8N2O4
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: -2323.24196970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6396 -3.3941 -0.5454 10.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209

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Energies

Energy Value Units
SCF Done: -2323.24196970 Eh
Zero-point correction 0.254107 Eh
Thermal correction to Energy 0.282351 Eh
Thermal correction to Enthalpy 0.283295 Eh
Thermal correction to Gibbs Free Energy 0.189735 Eh
Sum of electronic and zero-point Energies -2322.987863 Eh
Sum of electronic and thermal Energies -2322.959619 Eh
Sum of electronic and thermal Enthalpies -2322.958675 Eh
Sum of electronic and thermal Free Energies -2323.052235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6396 -3.3941 -0.5454 10.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209

JOB |

Energies

Energy Value Units
SCF Done: -2323.24196970 Eh

Energy Value Units
HF -2323.2419697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6396 -3.3941 -0.5454 10.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209

JOB |

Energies

Energy Value Units
SCF Done: -2323.24196970 Eh

Energy Value Units
HF -2323.2419697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6396 -3.3941 -0.5454 10.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7173 -200.4995 -189.1116 -6.3442 -9.8773 0.7209

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2323.37408000 Eh

Energy Value Units
HF -2323.37408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4122 -3.3729 -0.4491 10.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6462 -199.2467 -187.6476 -6.2198 -9.3545 0.9313

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