GENERAL INFO

Title: Pyflubumide_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347811
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: -1960.98851641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 6.4536 -1.5783 7.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6753 -207.6640 -220.1277 13.6682 20.7464 -14.5644

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Energies

Energy Value Units
SCF Done: -1960.98851641 Eh
Zero-point correction 0.536780 Eh
Thermal correction to Energy 0.575130 Eh
Thermal correction to Enthalpy 0.576074 Eh
Thermal correction to Gibbs Free Energy 0.466420 Eh
Sum of electronic and zero-point Energies -1960.451736 Eh
Sum of electronic and thermal Energies -1960.413387 Eh
Sum of electronic and thermal Enthalpies -1960.412443 Eh
Sum of electronic and thermal Free Energies -1960.522096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 6.4536 -1.5783 7.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6754 -207.6640 -220.1277 13.6682 20.7464 -14.5644

JOB |

Energies

Energy Value Units
SCF Done: -1960.98851641 Eh

Energy Value Units
HF -1960.9885164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 6.4536 -1.5783 7.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6753 -207.6640 -220.1277 13.6682 20.7464 -14.5644

JOB |

Energies

Energy Value Units
SCF Done: -1960.98851641 Eh

Energy Value Units
HF -1960.9885164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0356 6.4536 -1.5783 7.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6753 -207.6640 -220.1277 13.6682 20.7464 -14.5644

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1961.11667536 Eh

Energy Value Units
HF -1961.1166754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8803 6.4620 -1.4434 7.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1101 -207.3468 -219.5655 13.4570 20.4353 -14.3135

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