GENERAL INFO

Title: Pyflubumide_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347813
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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: -1960.98809738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 2.7134 4.1693 5.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3688 -236.3167 -198.5947 2.2545 -29.2468 -4.2513

JOB |

Energies

Energy Value Units
SCF Done: -1960.98809738 Eh
Zero-point correction 0.536510 Eh
Thermal correction to Energy 0.574892 Eh
Thermal correction to Enthalpy 0.575836 Eh
Thermal correction to Gibbs Free Energy 0.465467 Eh
Sum of electronic and zero-point Energies -1960.451588 Eh
Sum of electronic and thermal Energies -1960.413205 Eh
Sum of electronic and thermal Enthalpies -1960.412261 Eh
Sum of electronic and thermal Free Energies -1960.522630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 2.7134 4.1693 5.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3688 -236.3167 -198.5947 2.2545 -29.2468 -4.2513

JOB |

Energies

Energy Value Units
SCF Done: -1960.98809738 Eh

Energy Value Units
HF -1960.9880974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 2.7134 4.1693 5.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3688 -236.3167 -198.5947 2.2545 -29.2468 -4.2513

JOB |

Energies

Energy Value Units
SCF Done: -1960.98809738 Eh

Energy Value Units
HF -1960.9880974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 2.7134 4.1693 5.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3688 -236.3167 -198.5947 2.2545 -29.2468 -4.2513

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1961.11633348 Eh

Energy Value Units
HF -1961.1163335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 2.7925 4.2119 5.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6318 -235.4405 -198.4020 2.1763 -28.8883 -4.1693

Report data Creative Commons License
This HTML file Creative Commons License