GENERAL INFO

Title: pencycuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273645
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21ClN2O
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: -1381.96604205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 2.1196 3.5869 5.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5564 -165.6301 -140.9456 -7.4537 0.2116 -1.4002

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Energies

Energy Value Units
SCF Done: -1381.96604205 Eh
Zero-point correction 0.364842 Eh
Thermal correction to Energy 0.385475 Eh
Thermal correction to Enthalpy 0.386419 Eh
Thermal correction to Gibbs Free Energy 0.310248 Eh
Sum of electronic and zero-point Energies -1381.601200 Eh
Sum of electronic and thermal Energies -1381.580568 Eh
Sum of electronic and thermal Enthalpies -1381.579623 Eh
Sum of electronic and thermal Free Energies -1381.655794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 2.1196 3.5869 5.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5564 -165.6301 -140.9456 -7.4537 0.2116 -1.4002

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Energies

Energy Value Units
SCF Done: -1381.96604205 Eh

Energy Value Units
HF -1381.966042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 2.1196 3.5869 5.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5564 -165.6301 -140.9456 -7.4537 0.2116 -1.4002

JOB |

Energies

Energy Value Units
SCF Done: -1381.96604205 Eh

Energy Value Units
HF -1381.966042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4405 2.1196 3.5869 5.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5564 -165.6301 -140.9456 -7.4537 0.2116 -1.4002

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1382.03214384 Eh

Energy Value Units
HF -1382.0321438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 2.0834 3.5415 5.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6833 -165.4228 -140.6966 -7.3722 0.2130 -1.4095

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