GENERAL INFO

Title: Bifenazate_CONF117_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345445
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: -995.361104382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 0.0542 0.8373 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8867 -102.3673 -136.1337 13.3132 -4.2210 -2.1771

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Energies

Energy Value Units
SCF Done: -995.361104382 Eh
Zero-point correction 0.345290 Eh
Thermal correction to Energy 0.366444 Eh
Thermal correction to Enthalpy 0.367389 Eh
Thermal correction to Gibbs Free Energy 0.293091 Eh
Sum of electronic and zero-point Energies -995.015815 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 -995.068013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 0.0542 0.8373 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8866 -102.3673 -136.1337 13.3132 -4.2210 -2.1771

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Energies

Energy Value Units
SCF Done: -995.361104382 Eh

Energy Value Units
HF -995.3611044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 0.0542 0.8373 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8867 -102.3673 -136.1337 13.3132 -4.2210 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -995.361104382 Eh

Energy Value Units
HF -995.3611044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 0.0542 0.8373 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8867 -102.3673 -136.1337 13.3132 -4.2210 -2.1771

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.429680451 Eh

Energy Value Units
HF -995.4296805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7649 0.1212 0.9949 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4337 -102.7365 -135.5093 12.8807 -4.4385 -1.9331

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