GENERAL INFO

Title: Etoxazole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343126
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1219.35718424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 0.5886 1.6275 2.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0106 -138.0942 -162.6802 20.6175 0.2843 -1.2984

JOB |

Energies

Energy Value Units
SCF Done: -1219.35718424 Eh
Zero-point correction 0.398439 Eh
Thermal correction to Energy 0.422957 Eh
Thermal correction to Enthalpy 0.423901 Eh
Thermal correction to Gibbs Free Energy 0.342052 Eh
Sum of electronic and zero-point Energies -1218.958745 Eh
Sum of electronic and thermal Energies -1218.934227 Eh
Sum of electronic and thermal Enthalpies -1218.933283 Eh
Sum of electronic and thermal Free Energies -1219.015132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 0.5886 1.6275 2.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0106 -138.0942 -162.6802 20.6175 0.2843 -1.2984

JOB |

Energies

Energy Value Units
SCF Done: -1219.35718424 Eh

Energy Value Units
HF -1219.3571842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 0.5886 1.6275 2.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0106 -138.0942 -162.6802 20.6175 0.2843 -1.2984

JOB |

Energies

Energy Value Units
SCF Done: -1219.35718424 Eh

Energy Value Units
HF -1219.3571842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 0.5886 1.6275 2.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0106 -138.0942 -162.6802 20.6175 0.2843 -1.2984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1219.43834924 Eh

Energy Value Units
HF -1219.4383492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0316 0.6991 1.6311 2.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3086 -137.9374 -161.9829 19.8057 0.0742 -1.1759

Report data Creative Commons License
This HTML file Creative Commons License