GENERAL INFO

Title: fluopimomide_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397315
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: -1995.95512447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 -2.3201 0.9613 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6579 -179.5837 -163.3409 -18.9569 4.7048 -3.7804

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Energies

Energy Value Units
SCF Done: -1995.95512447 Eh
Zero-point correction 0.218197 Eh
Thermal correction to Energy 0.242727 Eh
Thermal correction to Enthalpy 0.243671 Eh
Thermal correction to Gibbs Free Energy 0.160470 Eh
Sum of electronic and zero-point Energies -1995.736927 Eh
Sum of electronic and thermal Energies -1995.712397 Eh
Sum of electronic and thermal Enthalpies -1995.711453 Eh
Sum of electronic and thermal Free Energies -1995.794654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 -2.3201 0.9613 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6579 -179.5837 -163.3409 -18.9569 4.7048 -3.7804

JOB |

Energies

Energy Value Units
SCF Done: -1995.95512447 Eh

Energy Value Units
HF -1995.9551245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 -2.3201 0.9613 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6579 -179.5837 -163.3409 -18.9569 4.7048 -3.7804

JOB |

Energies

Energy Value Units
SCF Done: -1995.95512447 Eh

Energy Value Units
HF -1995.9551245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 -2.3201 0.9613 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6579 -179.5837 -163.3409 -18.9569 4.7048 -3.7804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1996.06275525 Eh

Energy Value Units
HF -1996.0627552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -2.4924 0.9571 2.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7607 -178.1879 -162.0034 -18.7117 4.6424 -3.3643

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