GENERAL INFO

Title: Etoxazole_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343133
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23F2NO2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1219.34835313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 0.2533 1.7854 2.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8876 -138.5403 -163.5879 20.6500 1.9838 3.8410

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Energies

Energy Value Units
SCF Done: -1219.34835313 Eh
Zero-point correction 0.398959 Eh
Thermal correction to Energy 0.423496 Eh
Thermal correction to Enthalpy 0.424441 Eh
Thermal correction to Gibbs Free Energy 0.342176 Eh
Sum of electronic and zero-point Energies -1218.949394 Eh
Sum of electronic and thermal Energies -1218.924857 Eh
Sum of electronic and thermal Enthalpies -1218.923912 Eh
Sum of electronic and thermal Free Energies -1219.006178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 0.2533 1.7854 2.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8877 -138.5403 -163.5879 20.6500 1.9838 3.8410

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Energies

Energy Value Units
SCF Done: -1219.34835313 Eh

Energy Value Units
HF -1219.3483531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 0.2533 1.7854 2.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8876 -138.5403 -163.5879 20.6500 1.9838 3.8410

JOB |

Energies

Energy Value Units
SCF Done: -1219.34835313 Eh

Energy Value Units
HF -1219.3483531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 0.2533 1.7854 2.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8876 -138.5403 -163.5879 20.6500 1.9838 3.8410

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.42909432 Eh

Energy Value Units
HF -1219.4290943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4289 0.3706 1.8163 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2183 -138.4241 -162.7326 19.9651 1.8121 3.6407

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