GENERAL INFO

Title: flamprop-m_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299569
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1458.38679953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5457 2.1692 0.5527 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1936 -124.8527 -119.4697 5.6427 -2.6380 5.0814

JOB |

Energies

Energy Value Units
SCF Done: -1458.38679953 Eh
Zero-point correction 0.260564 Eh
Thermal correction to Energy 0.280067 Eh
Thermal correction to Enthalpy 0.281011 Eh
Thermal correction to Gibbs Free Energy 0.210816 Eh
Sum of electronic and zero-point Energies -1458.126235 Eh
Sum of electronic and thermal Energies -1458.106733 Eh
Sum of electronic and thermal Enthalpies -1458.105789 Eh
Sum of electronic and thermal Free Energies -1458.175983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5457 2.1692 0.5527 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1936 -124.8528 -119.4697 5.6427 -2.6380 5.0814

JOB |

Energies

Energy Value Units
SCF Done: -1458.38679953 Eh

Energy Value Units
HF -1458.3867995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5457 2.1692 0.5527 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1936 -124.8527 -119.4697 5.6427 -2.6380 5.0814

JOB |

Energies

Energy Value Units
SCF Done: -1458.38679953 Eh

Energy Value Units
HF -1458.3867995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5457 2.1692 0.5527 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1936 -124.8527 -119.4697 5.6427 -2.6380 5.0814

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.45870981 Eh

Energy Value Units
HF -1458.4587098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6431 2.2172 0.5470 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0466 -124.9918 -119.3589 5.8134 -2.8789 4.8274

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