GENERAL INFO

Title: fluopimomide_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273617
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: -1995.95501379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8877 -5.7426 -0.2142 6.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1320 -167.9316 -163.7671 36.7061 3.1605 -2.1473

JOB |

Energies

Energy Value Units
SCF Done: -1995.95501379 Eh
Zero-point correction 0.218143 Eh
Thermal correction to Energy 0.242696 Eh
Thermal correction to Enthalpy 0.243641 Eh
Thermal correction to Gibbs Free Energy 0.160068 Eh
Sum of electronic and zero-point Energies -1995.736871 Eh
Sum of electronic and thermal Energies -1995.712317 Eh
Sum of electronic and thermal Enthalpies -1995.711373 Eh
Sum of electronic and thermal Free Energies -1995.794945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8877 -5.7426 -0.2142 6.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1320 -167.9316 -163.7671 36.7061 3.1605 -2.1473

JOB |

Energies

Energy Value Units
SCF Done: -1995.95501379 Eh

Energy Value Units
HF -1995.9550138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8877 -5.7426 -0.2142 6.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1320 -167.9316 -163.7671 36.7061 3.1605 -2.1473

JOB |

Energies

Energy Value Units
SCF Done: -1995.95501379 Eh

Energy Value Units
HF -1995.9550138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8877 -5.7426 -0.2142 6.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1320 -167.9316 -163.7671 36.7061 3.1605 -2.1473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.06265056 Eh

Energy Value Units
HF -1996.0626506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7914 -5.7557 -0.1756 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8336 -167.1780 -162.4081 35.6018 2.8984 -1.8010

Report data Creative Commons License
This HTML file Creative Commons License