GENERAL INFO

Title: butralin_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279117
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21N3O4
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: -1011.45513115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 -0.8719 2.4599 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6744 -162.0115 -130.5181 -5.2707 -6.6858 0.9151

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Energies

Energy Value Units
SCF Done: -1011.45513115 Eh
Zero-point correction 0.346357 Eh
Thermal correction to Energy 0.367713 Eh
Thermal correction to Enthalpy 0.368657 Eh
Thermal correction to Gibbs Free Energy 0.296383 Eh
Sum of electronic and zero-point Energies -1011.108774 Eh
Sum of electronic and thermal Energies -1011.087419 Eh
Sum of electronic and thermal Enthalpies -1011.086474 Eh
Sum of electronic and thermal Free Energies -1011.158748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 -0.8719 2.4599 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6744 -162.0115 -130.5181 -5.2707 -6.6858 0.9151

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Energies

Energy Value Units
SCF Done: -1011.45513115 Eh

Energy Value Units
HF -1011.4551312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 -0.8719 2.4599 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6744 -162.0115 -130.5181 -5.2707 -6.6858 0.9151

JOB |

Energies

Energy Value Units
SCF Done: -1011.45513115 Eh

Energy Value Units
HF -1011.4551312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4384 -0.8719 2.4599 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6744 -162.0115 -130.5181 -5.2707 -6.6858 0.9151

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1011.52133531 Eh

Energy Value Units
HF -1011.5213353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3372 -0.7999 2.3832 3.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5915 -160.7679 -129.9453 -5.2699 -6.4134 0.7804

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