GENERAL INFO

Title: fluopimomide_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397311
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: -1995.95510401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 -2.2852 -1.1540 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6978 -179.7864 -163.1305 19.3783 3.6971 4.0249

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Energies

Energy Value Units
SCF Done: -1995.95510401 Eh
Zero-point correction 0.218163 Eh
Thermal correction to Energy 0.242692 Eh
Thermal correction to Enthalpy 0.243636 Eh
Thermal correction to Gibbs Free Energy 0.160630 Eh
Sum of electronic and zero-point Energies -1995.736941 Eh
Sum of electronic and thermal Energies -1995.712412 Eh
Sum of electronic and thermal Enthalpies -1995.711468 Eh
Sum of electronic and thermal Free Energies -1995.794474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 -2.2852 -1.1540 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6977 -179.7864 -163.1305 19.3783 3.6971 4.0249

JOB |

Energies

Energy Value Units
SCF Done: -1995.95510401 Eh

Energy Value Units
HF -1995.955104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 -2.2852 -1.1540 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6978 -179.7864 -163.1305 19.3783 3.6971 4.0249

JOB |

Energies

Energy Value Units
SCF Done: -1995.95510401 Eh

Energy Value Units
HF -1995.955104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 -2.2852 -1.1540 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6978 -179.7864 -163.1305 19.3783 3.6971 4.0249

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.06273125 Eh

Energy Value Units
HF -1996.0627313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -2.4578 -1.1484 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7946 -178.3832 -161.8017 19.1224 3.6516 3.6002

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