GENERAL INFO

Title: fluopimomide_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273614
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -2.5944 1.0439 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1805 -181.2367 -163.5407 -18.9593 5.1024 -3.6223

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973117 Eh
Zero-point correction 0.218046 Eh
Thermal correction to Energy 0.242609 Eh
Thermal correction to Enthalpy 0.243554 Eh
Thermal correction to Gibbs Free Energy 0.160066 Eh
Sum of electronic and zero-point Energies -1995.731685 Eh
Sum of electronic and thermal Energies -1995.707122 Eh
Sum of electronic and thermal Enthalpies -1995.706178 Eh
Sum of electronic and thermal Free Energies -1995.789665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -2.5944 1.0439 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1806 -181.2367 -163.5407 -18.9593 5.1024 -3.6223

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973117 Eh

Energy Value Units
HF -1995.9497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -2.5944 1.0439 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1805 -181.2367 -163.5407 -18.9593 5.1024 -3.6223

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973117 Eh

Energy Value Units
HF -1995.9497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 -2.5944 1.0439 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1805 -181.2367 -163.5407 -18.9593 5.1024 -3.6223

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.05697539 Eh

Energy Value Units
HF -1996.0569754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 -2.7791 1.0458 2.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2519 -179.8865 -162.1961 -18.8005 5.0532 -3.2104

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