GENERAL INFO

Title: fluopimomide_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397309
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: -1995.94969744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -2.5609 -1.2460 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2247 -181.4546 -163.2999 -19.4189 -4.0326 3.8608

JOB |

Energies

Energy Value Units
SCF Done: -1995.94969744 Eh
Zero-point correction 0.218020 Eh
Thermal correction to Energy 0.242588 Eh
Thermal correction to Enthalpy 0.243532 Eh
Thermal correction to Gibbs Free Energy 0.160061 Eh
Sum of electronic and zero-point Energies -1995.731678 Eh
Sum of electronic and thermal Energies -1995.707109 Eh
Sum of electronic and thermal Enthalpies -1995.706165 Eh
Sum of electronic and thermal Free Energies -1995.789637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -2.5609 -1.2460 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2247 -181.4546 -163.2999 -19.4189 -4.0326 3.8608

JOB |

Energies

Energy Value Units
SCF Done: -1995.94969744 Eh

Energy Value Units
HF -1995.9496974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -2.5609 -1.2460 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2247 -181.4546 -163.2999 -19.4189 -4.0326 3.8608

JOB |

Energies

Energy Value Units
SCF Done: -1995.94969744 Eh

Energy Value Units
HF -1995.9496974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -2.5609 -1.2460 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2247 -181.4546 -163.2999 -19.4189 -4.0326 3.8608

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.05693926 Eh

Energy Value Units
HF -1996.0569393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 -2.7461 -1.2458 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2871 -180.0950 -161.9670 -19.2469 -4.0069 3.4379

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