GENERAL INFO

Title: fluopimomide_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397306
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: -1995.94968603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 -2.5174 1.2477 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7798 -181.5740 -163.3031 -19.4414 4.0022 -3.8769

JOB |

Energies

Energy Value Units
SCF Done: -1995.94968603 Eh
Zero-point correction 0.217973 Eh
Thermal correction to Energy 0.242583 Eh
Thermal correction to Enthalpy 0.243527 Eh
Thermal correction to Gibbs Free Energy 0.158884 Eh
Sum of electronic and zero-point Energies -1995.731713 Eh
Sum of electronic and thermal Energies -1995.707104 Eh
Sum of electronic and thermal Enthalpies -1995.706159 Eh
Sum of electronic and thermal Free Energies -1995.790802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 -2.5174 1.2477 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7798 -181.5740 -163.3031 -19.4414 4.0022 -3.8769

JOB |

Energies

Energy Value Units
SCF Done: -1995.94968603 Eh

Energy Value Units
HF -1995.949686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 -2.5174 1.2477 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7798 -181.5740 -163.3031 -19.4414 4.0022 -3.8769

JOB |

Energies

Energy Value Units
SCF Done: -1995.94968603 Eh

Energy Value Units
HF -1995.949686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 -2.5174 1.2477 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7798 -181.5740 -163.3031 -19.4414 4.0022 -3.8769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1996.05692507 Eh

Energy Value Units
HF -1996.0569251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -2.7068 1.2480 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9012 -180.2039 -161.9701 -19.2613 3.9738 -3.4542

Report data Creative Commons License
This HTML file Creative Commons License