GENERAL INFO

Title: flumorph_Z_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399595
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.35410905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 -2.2035 -3.0752 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9172 -133.2580 -163.5740 9.1098 6.1955 3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1269.35410905 Eh
Zero-point correction 0.395793 Eh
Thermal correction to Energy 0.420205 Eh
Thermal correction to Enthalpy 0.421149 Eh
Thermal correction to Gibbs Free Energy 0.340238 Eh
Sum of electronic and zero-point Energies -1268.958316 Eh
Sum of electronic and thermal Energies -1268.933904 Eh
Sum of electronic and thermal Enthalpies -1268.932960 Eh
Sum of electronic and thermal Free Energies -1269.013871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 -2.2035 -3.0752 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9172 -133.2580 -163.5740 9.1098 6.1955 3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1269.35410905 Eh

Energy Value Units
HF -1269.3541091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 -2.2035 -3.0752 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9172 -133.2580 -163.5740 9.1098 6.1955 3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1269.35410905 Eh

Energy Value Units
HF -1269.3541091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 -2.2035 -3.0752 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9172 -133.2580 -163.5740 9.1098 6.1955 3.7394

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.43948415 Eh

Energy Value Units
HF -1269.4394842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3804 -2.0995 -3.1825 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8513 -132.7379 -163.2747 8.4470 6.2527 3.4973

Report data Creative Commons License
This HTML file Creative Commons License