GENERAL INFO

Title: flumorph_Z_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399596
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: -1269.35410903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 -2.2033 -3.0727 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9145 -133.2587 -163.5676 9.1134 6.1929 3.7394

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Energies

Energy Value Units
SCF Done: -1269.35410903 Eh
Zero-point correction 0.395792 Eh
Thermal correction to Energy 0.420205 Eh
Thermal correction to Enthalpy 0.421149 Eh
Thermal correction to Gibbs Free Energy 0.340229 Eh
Sum of electronic and zero-point Energies -1268.958317 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 -1269.013880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 -2.2033 -3.0727 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9145 -133.2587 -163.5676 9.1134 6.1929 3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1269.35410903 Eh

Energy Value Units
HF -1269.354109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 -2.2033 -3.0727 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9145 -133.2587 -163.5676 9.1134 6.1929 3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1269.35410903 Eh

Energy Value Units
HF -1269.354109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 -2.2033 -3.0727 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9145 -133.2587 -163.5676 9.1134 6.1929 3.7394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.43948467 Eh

Energy Value Units
HF -1269.4394847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3819 -2.0993 -3.1800 3.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8490 -132.7384 -163.2683 8.4503 6.2502 3.4972

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