GENERAL INFO

Title: fluopimomide_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397308
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: -1995.94973120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 -6.2748 0.1275 6.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0926 -168.9783 -163.7040 37.9301 1.8770 -2.3703

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973120 Eh
Zero-point correction 0.217976 Eh
Thermal correction to Energy 0.242578 Eh
Thermal correction to Enthalpy 0.243522 Eh
Thermal correction to Gibbs Free Energy 0.159577 Eh
Sum of electronic and zero-point Energies -1995.731755 Eh
Sum of electronic and thermal Energies -1995.707154 Eh
Sum of electronic and thermal Enthalpies -1995.706209 Eh
Sum of electronic and thermal Free Energies -1995.790154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 -6.2748 0.1275 6.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0926 -168.9783 -163.7040 37.9301 1.8770 -2.3703

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973120 Eh

Energy Value Units
HF -1995.9497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 -6.2748 0.1275 6.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0926 -168.9783 -163.7040 37.9301 1.8770 -2.3703

JOB |

Energies

Energy Value Units
SCF Done: -1995.94973120 Eh

Energy Value Units
HF -1995.9497312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2585 -6.2748 0.1275 6.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0926 -168.9783 -163.7040 37.9301 1.8770 -2.3703

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.05696596 Eh

Energy Value Units
HF -1996.056966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1568 -6.2946 0.1580 6.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7210 -168.2743 -162.3570 36.8837 1.6760 -2.0000

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