GENERAL INFO

Title: Etoxazole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343131
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

JOB |

Energies

Energy Value Units
SCF Done: -1219.34914229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 0.2671 1.7518 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6909 -137.3404 -163.3513 21.6653 0.5491 -0.6217

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Energies

Energy Value Units
SCF Done: -1219.34914229 Eh
Zero-point correction 0.399114 Eh
Thermal correction to Energy 0.423577 Eh
Thermal correction to Enthalpy 0.424522 Eh
Thermal correction to Gibbs Free Energy 0.343053 Eh
Sum of electronic and zero-point Energies -1218.950029 Eh
Sum of electronic and thermal Energies -1218.925565 Eh
Sum of electronic and thermal Enthalpies -1218.924621 Eh
Sum of electronic and thermal Free Energies -1219.006089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 0.2671 1.7518 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6909 -137.3405 -163.3514 21.6653 0.5491 -0.6217

JOB |

Energies

Energy Value Units
SCF Done: -1219.34914229 Eh

Energy Value Units
HF -1219.3491423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 0.2671 1.7518 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6909 -137.3405 -163.3514 21.6653 0.5491 -0.6217

JOB |

Energies

Energy Value Units
SCF Done: -1219.34914229 Eh

Energy Value Units
HF -1219.3491423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 0.2671 1.7518 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6909 -137.3405 -163.3513 21.6653 0.5491 -0.6217

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.42985388 Eh

Energy Value Units
HF -1219.4298539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1601 0.3855 1.7685 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9810 -137.1611 -162.6523 20.8835 0.3082 -0.5130

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