GENERAL INFO

Title: Bifenazate_CONF120_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345444
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O3
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: -995.361104406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6493 0.0532 0.8359 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8911 -102.3684 -136.1337 -13.3127 4.2202 -2.1815

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Energies

Energy Value Units
SCF Done: -995.361104406 Eh
Zero-point correction 0.345290 Eh
Thermal correction to Energy 0.366444 Eh
Thermal correction to Enthalpy 0.367388 Eh
Thermal correction to Gibbs Free Energy 0.293095 Eh
Sum of electronic and zero-point Energies -995.015814 Eh
Sum of electronic and thermal Energies -994.994660 Eh
Sum of electronic and thermal Enthalpies -994.993716 Eh
Sum of electronic and thermal Free Energies -995.068010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6493 0.0532 0.8359 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8911 -102.3683 -136.1337 -13.3127 4.2202 -2.1815

JOB |

Energies

Energy Value Units
SCF Done: -995.361104406 Eh

Energy Value Units
HF -995.3611044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6493 0.0532 0.8359 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8911 -102.3684 -136.1337 -13.3127 4.2202 -2.1815

JOB |

Energies

Energy Value Units
SCF Done: -995.361104406 Eh

Energy Value Units
HF -995.3611044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6493 0.0532 0.8359 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8911 -102.3684 -136.1337 -13.3127 4.2202 -2.1815

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.429680176 Eh

Energy Value Units
HF -995.4296802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7642 0.1203 0.9936 1.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4379 -102.7375 -135.5092 -12.8803 4.4377 -1.9373

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