GENERAL INFO

Title: naftifine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465094
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H22N
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: 1 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: -868.356522712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2663 9.7263 -2.0235 10.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0441 -89.3100 -120.5240 16.1933 -2.6313 0.3009

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Energies

Energy Value Units
SCF Done: -868.356522712 Eh
Zero-point correction 0.379090 Eh
Thermal correction to Energy 0.397861 Eh
Thermal correction to Enthalpy 0.398805 Eh
Thermal correction to Gibbs Free Energy 0.329751 Eh
Sum of electronic and zero-point Energies -867.977433 Eh
Sum of electronic and thermal Energies -867.958662 Eh
Sum of electronic and thermal Enthalpies -867.957718 Eh
Sum of electronic and thermal Free Energies -868.026772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2663 9.7263 -2.0235 10.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0441 -89.3100 -120.5240 16.1933 -2.6313 0.3009

JOB |

Energies

Energy Value Units
SCF Done: -868.356522712 Eh

Energy Value Units
HF -868.3565227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2663 9.7263 -2.0235 10.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0440 -89.3100 -120.5240 16.1933 -2.6313 0.3009

JOB |

Energies

Energy Value Units
SCF Done: -868.356522712 Eh

Energy Value Units
HF -868.3565227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2663 9.7263 -2.0235 10.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0440 -89.3100 -120.5240 16.1933 -2.6313 0.3009

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -868.415481185 Eh

Energy Value Units
HF -868.4154812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2542 9.7518 -2.0002 10.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0654 -89.3126 -120.2979 15.9892 -2.5797 0.1755

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