GENERAL INFO

Title: Etoxazole_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343132
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: -1219.34806040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 -0.0153 -1.7236 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1875 -137.7927 -163.2043 -21.0211 1.7909 -3.9973

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Energies

Energy Value Units
SCF Done: -1219.34806040 Eh
Zero-point correction 0.398796 Eh
Thermal correction to Energy 0.423430 Eh
Thermal correction to Enthalpy 0.424375 Eh
Thermal correction to Gibbs Free Energy 0.341265 Eh
Sum of electronic and zero-point Energies -1218.949264 Eh
Sum of electronic and thermal Energies -1218.924630 Eh
Sum of electronic and thermal Enthalpies -1218.923686 Eh
Sum of electronic and thermal Free Energies -1219.006795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 -0.0153 -1.7236 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1875 -137.7927 -163.2043 -21.0211 1.7909 -3.9973

JOB |

Energies

Energy Value Units
SCF Done: -1219.34806040 Eh

Energy Value Units
HF -1219.3480604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 -0.0153 -1.7236 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1875 -137.7927 -163.2043 -21.0211 1.7909 -3.9973

JOB |

Energies

Energy Value Units
SCF Done: -1219.34806040 Eh

Energy Value Units
HF -1219.3480604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 -0.0153 -1.7236 2.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1875 -137.7927 -163.2043 -21.0211 1.7909 -3.9973

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.42876667 Eh

Energy Value Units
HF -1219.4287667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4607 0.1061 -1.7589 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4718 -137.6451 -162.4159 -20.3098 1.6174 -3.8133

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