GENERAL INFO

Title: flamprop-m_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379803
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H13ClFNO3
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: -1458.38109209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1791 2.0434 0.6035 4.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9893 -123.6808 -118.6356 4.9538 -2.9646 5.7104

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Energies

Energy Value Units
SCF Done: -1458.38109209 Eh
Zero-point correction 0.260219 Eh
Thermal correction to Energy 0.279782 Eh
Thermal correction to Enthalpy 0.280726 Eh
Thermal correction to Gibbs Free Energy 0.210274 Eh
Sum of electronic and zero-point Energies -1458.120873 Eh
Sum of electronic and thermal Energies -1458.101310 Eh
Sum of electronic and thermal Enthalpies -1458.100366 Eh
Sum of electronic and thermal Free Energies -1458.170818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1791 2.0434 0.6035 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9893 -123.6807 -118.6356 4.9538 -2.9646 5.7104

JOB |

Energies

Energy Value Units
SCF Done: -1458.38109209 Eh

Energy Value Units
HF -1458.3810921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1791 2.0434 0.6035 4.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9893 -123.6808 -118.6356 4.9538 -2.9646 5.7104

JOB |

Energies

Energy Value Units
SCF Done: -1458.38109209 Eh

Energy Value Units
HF -1458.3810921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1791 2.0434 0.6035 4.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9893 -123.6808 -118.6356 4.9538 -2.9646 5.7104

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.45265662 Eh

Energy Value Units
HF -1458.4526566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 2.0857 0.5942 4.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9365 -123.7902 -118.4903 5.1366 -3.2165 5.4736

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