GENERAL INFO

Title: fenfuram_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424246
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.317748244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -5.2540 0.4450 5.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7655 -79.3184 -91.5755 -0.5295 -0.2865 -0.4868

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Energies

Energy Value Units
SCF Done: -669.317748244 Eh
Zero-point correction 0.204874 Eh
Thermal correction to Energy 0.217767 Eh
Thermal correction to Enthalpy 0.218712 Eh
Thermal correction to Gibbs Free Energy 0.163733 Eh
Sum of electronic and zero-point Energies -669.112874 Eh
Sum of electronic and thermal Energies -669.099981 Eh
Sum of electronic and thermal Enthalpies -669.099037 Eh
Sum of electronic and thermal Free Energies -669.154015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -5.2540 0.4450 5.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7655 -79.3184 -91.5755 -0.5295 -0.2865 -0.4868

JOB |

Energies

Energy Value Units
SCF Done: -669.317748244 Eh

Energy Value Units
HF -669.3177482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -5.2540 0.4450 5.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7655 -79.3184 -91.5755 -0.5295 -0.2865 -0.4868

JOB |

Energies

Energy Value Units
SCF Done: -669.317748244 Eh

Energy Value Units
HF -669.3177482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2845 -5.2540 0.4450 5.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7655 -79.3184 -91.5755 -0.5295 -0.2865 -0.4868

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -669.364697032 Eh

Energy Value Units
HF -669.364697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3890 -5.1827 0.4521 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5069 -79.4788 -91.1915 -0.4581 -0.2468 -0.4631

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