GENERAL INFO

Title: flumorph_Z_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399597
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: -1269.35695137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 2.2927 -4.7560 5.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3648 -152.7954 -158.9304 -2.4765 -6.5842 5.2527

JOB |

Energies

Energy Value Units
SCF Done: -1269.35695137 Eh
Zero-point correction 0.395875 Eh
Thermal correction to Energy 0.420208 Eh
Thermal correction to Enthalpy 0.421152 Eh
Thermal correction to Gibbs Free Energy 0.341228 Eh
Sum of electronic and zero-point Energies -1268.961077 Eh
Sum of electronic and thermal Energies -1268.936743 Eh
Sum of electronic and thermal Enthalpies -1268.935799 Eh
Sum of electronic and thermal Free Energies -1269.015724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 2.2927 -4.7560 5.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3648 -152.7953 -158.9304 -2.4765 -6.5842 5.2527

JOB |

Energies

Energy Value Units
SCF Done: -1269.35695137 Eh

Energy Value Units
HF -1269.3569514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 2.2927 -4.7560 5.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3648 -152.7954 -158.9304 -2.4765 -6.5842 5.2527

JOB |

Energies

Energy Value Units
SCF Done: -1269.35695137 Eh

Energy Value Units
HF -1269.3569514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 2.2927 -4.7560 5.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3648 -152.7954 -158.9304 -2.4765 -6.5842 5.2527

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44230309 Eh

Energy Value Units
HF -1269.4423031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 2.4005 -4.7098 5.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0020 -152.5789 -158.6589 -2.7351 -6.2983 5.7455

Report data Creative Commons License
This HTML file Creative Commons License