GENERAL INFO

Title: flamprop-m_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379807
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: -1458.38648241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -1.9303 -4.4438 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318

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Energies

Energy Value Units
SCF Done: -1458.38648241 Eh
Zero-point correction 0.260417 Eh
Thermal correction to Energy 0.280009 Eh
Thermal correction to Enthalpy 0.280953 Eh
Thermal correction to Gibbs Free Energy 0.209951 Eh
Sum of electronic and zero-point Energies -1458.126065 Eh
Sum of electronic and thermal Energies -1458.106474 Eh
Sum of electronic and thermal Enthalpies -1458.105530 Eh
Sum of electronic and thermal Free Energies -1458.176531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -1.9303 -4.4438 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318

JOB |

Energies

Energy Value Units
SCF Done: -1458.38648241 Eh

Energy Value Units
HF -1458.3864824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -1.9303 -4.4438 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318

JOB |

Energies

Energy Value Units
SCF Done: -1458.38648241 Eh

Energy Value Units
HF -1458.3864824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -1.9303 -4.4438 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1458.45831010 Eh

Energy Value Units
HF -1458.4583101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 -1.9475 -4.4859 4.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6726 -135.4600 -121.2795 -24.7949 4.2489 6.6166

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