GENERAL INFO

Title: Etoxazole_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343135
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: -1219.35247681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -3.0911 2.0687 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1345 -137.1529 -157.4395 12.5423 5.5579 -0.7475

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Energies

Energy Value Units
SCF Done: -1219.35247681 Eh
Zero-point correction 0.399368 Eh
Thermal correction to Energy 0.423673 Eh
Thermal correction to Enthalpy 0.424617 Eh
Thermal correction to Gibbs Free Energy 0.344437 Eh
Sum of electronic and zero-point Energies -1218.953109 Eh
Sum of electronic and thermal Energies -1218.928804 Eh
Sum of electronic and thermal Enthalpies -1218.927860 Eh
Sum of electronic and thermal Free Energies -1219.008040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -3.0911 2.0687 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1345 -137.1529 -157.4395 12.5423 5.5579 -0.7475

JOB |

Energies

Energy Value Units
SCF Done: -1219.35247681 Eh

Energy Value Units
HF -1219.3524768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -3.0911 2.0687 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1345 -137.1529 -157.4395 12.5423 5.5579 -0.7475

JOB |

Energies

Energy Value Units
SCF Done: -1219.35247681 Eh

Energy Value Units
HF -1219.3524768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -3.0911 2.0687 3.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1345 -137.1529 -157.4395 12.5423 5.5579 -0.7475

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1219.43298896 Eh

Energy Value Units
HF -1219.432989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 -3.0245 2.1284 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7811 -137.3377 -156.9288 11.8222 5.2111 -0.5011

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