GENERAL INFO

Title: Etoxazole_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343134
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: -1219.35218522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0862 -3.0042 1.9759 3.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -137.3456 -157.3063 12.9362 5.3478 -0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1219.35218522 Eh
Zero-point correction 0.399315 Eh
Thermal correction to Energy 0.423627 Eh
Thermal correction to Enthalpy 0.424571 Eh
Thermal correction to Gibbs Free Energy 0.344354 Eh
Sum of electronic and zero-point Energies -1218.952870 Eh
Sum of electronic and thermal Energies -1218.928558 Eh
Sum of electronic and thermal Enthalpies -1218.927614 Eh
Sum of electronic and thermal Free Energies -1219.007831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0862 -3.0042 1.9759 3.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -137.3456 -157.3063 12.9362 5.3478 -0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1219.35218522 Eh

Energy Value Units
HF -1219.3521852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0862 -3.0042 1.9759 3.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -137.3456 -157.3063 12.9362 5.3478 -0.7794

JOB |

Energies

Energy Value Units
SCF Done: -1219.35218522 Eh

Energy Value Units
HF -1219.3521852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0862 -3.0042 1.9759 3.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2833 -137.3456 -157.3063 12.9362 5.3478 -0.7794

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.43272911 Eh

Energy Value Units
HF -1219.4327291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -2.9384 2.0371 3.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9573 -137.5203 -156.7976 12.2184 5.0003 -0.5391

Report data Creative Commons License
This HTML file Creative Commons License