GENERAL INFO

Title: benefin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378892
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16F3N3O4
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

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Energies

Energy Value Units
SCF Done: -1269.90880597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6997 0.1410 -0.0111 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6190 -155.5686 -136.8424 0.7785 0.1111 -6.0277

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Energies

Energy Value Units
SCF Done: -1269.90880597 Eh
Zero-point correction 0.296044 Eh
Thermal correction to Energy 0.318517 Eh
Thermal correction to Enthalpy 0.319461 Eh
Thermal correction to Gibbs Free Energy 0.242066 Eh
Sum of electronic and zero-point Energies -1269.612762 Eh
Sum of electronic and thermal Energies -1269.590289 Eh
Sum of electronic and thermal Enthalpies -1269.589345 Eh
Sum of electronic and thermal Free Energies -1269.666740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6997 0.1410 -0.0110 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6189 -155.5686 -136.8424 0.7785 0.1111 -6.0277

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Energies

Energy Value Units
SCF Done: -1269.91385640 Eh

Energy Value Units
HF -1269.9138564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 0.2327 -0.0467 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8140 -161.5080 -138.7223 1.0367 0.2835 -7.8017

JOB |

Energies

Energy Value Units
SCF Done: -1269.91385640 Eh

Energy Value Units
HF -1269.9138564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 0.2327 -0.0467 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8140 -161.5080 -138.7223 1.0367 0.2835 -7.8017

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.99672118 Eh

Energy Value Units
HF -1269.9967212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8470 0.2331 -0.0543 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0114 -160.4780 -137.9758 1.0392 0.3574 -7.6979

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