GENERAL INFO

Title: fluopimomide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397313
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H8ClF7N2O2
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: -1995.95501540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 -5.7514 -0.1408 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7939 -167.8340 -163.6947 36.6578 2.7882 -2.3152

JOB |

Energies

Energy Value Units
SCF Done: -1995.95501540 Eh
Zero-point correction 0.218079 Eh
Thermal correction to Energy 0.242678 Eh
Thermal correction to Enthalpy 0.243622 Eh
Thermal correction to Gibbs Free Energy 0.159536 Eh
Sum of electronic and zero-point Energies -1995.736936 Eh
Sum of electronic and thermal Energies -1995.712337 Eh
Sum of electronic and thermal Enthalpies -1995.711393 Eh
Sum of electronic and thermal Free Energies -1995.795479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 -5.7514 -0.1408 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7939 -167.8340 -163.6947 36.6578 2.7882 -2.3152

JOB |

Energies

Energy Value Units
SCF Done: -1995.95501540 Eh

Energy Value Units
HF -1995.9550154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 -5.7514 -0.1408 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7939 -167.8340 -163.6947 36.6578 2.7882 -2.3152

JOB |

Energies

Energy Value Units
SCF Done: -1995.95501540 Eh

Energy Value Units
HF -1995.9550154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 -5.7514 -0.1408 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7939 -167.8340 -163.6947 36.6578 2.7882 -2.3152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.06265525 Eh

Energy Value Units
HF -1996.0626552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8361 -5.7625 -0.1067 6.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4715 -167.0871 -162.3402 35.5474 2.5515 -1.9614

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