GENERAL INFO

Title: flamprop-m_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379804
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: -1458.38687511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 -0.9849 3.8271 4.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2703 -124.8411 -121.7535 10.3572 -10.1664 -4.3391

JOB |

Energies

Energy Value Units
SCF Done: -1458.38687511 Eh
Zero-point correction 0.260088 Eh
Thermal correction to Energy 0.279747 Eh
Thermal correction to Enthalpy 0.280692 Eh
Thermal correction to Gibbs Free Energy 0.209491 Eh
Sum of electronic and zero-point Energies -1458.126787 Eh
Sum of electronic and thermal Energies -1458.107128 Eh
Sum of electronic and thermal Enthalpies -1458.106184 Eh
Sum of electronic and thermal Free Energies -1458.177384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 -0.9849 3.8271 4.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2703 -124.8411 -121.7535 10.3572 -10.1664 -4.3391

JOB |

Energies

Energy Value Units
SCF Done: -1458.38687511 Eh

Energy Value Units
HF -1458.3868751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 -0.9849 3.8271 4.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2703 -124.8411 -121.7535 10.3572 -10.1664 -4.3391

JOB |

Energies

Energy Value Units
SCF Done: -1458.38687511 Eh

Energy Value Units
HF -1458.3868751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 -0.9849 3.8271 4.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2703 -124.8411 -121.7535 10.3572 -10.1664 -4.3391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.45883107 Eh

Energy Value Units
HF -1458.4588311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0524 -0.9741 3.8472 5.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5600 -124.5376 -121.6526 9.6697 -9.9247 -4.2129

Report data Creative Commons License
This HTML file Creative Commons License