GENERAL INFO

Title: naftifine_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432081
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21N
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: -867.888331771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -0.3088 -1.2908 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5110 -137.2895 -122.4892 -7.3910 -1.0596 10.1804

JOB |

Energies

Energy Value Units
SCF Done: -867.888331771 Eh
Zero-point correction 0.362830 Eh
Thermal correction to Energy 0.381511 Eh
Thermal correction to Enthalpy 0.382456 Eh
Thermal correction to Gibbs Free Energy 0.314846 Eh
Sum of electronic and zero-point Energies -867.525502 Eh
Sum of electronic and thermal Energies -867.506820 Eh
Sum of electronic and thermal Enthalpies -867.505876 Eh
Sum of electronic and thermal Free Energies -867.573486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -0.3088 -1.2908 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5110 -137.2895 -122.4892 -7.3910 -1.0596 10.1804

JOB |

Energies

Energy Value Units
SCF Done: -867.888331771 Eh

Energy Value Units
HF -867.8883318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -0.3088 -1.2908 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5110 -137.2895 -122.4892 -7.3910 -1.0596 10.1804

JOB |

Energies

Energy Value Units
SCF Done: -867.888331771 Eh

Energy Value Units
HF -867.8883318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -0.3088 -1.2908 1.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5110 -137.2895 -122.4892 -7.3910 -1.0596 10.1804

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.947278740 Eh

Energy Value Units
HF -867.9472787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8988 -0.3007 -1.2379 1.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8672 -137.0006 -122.5338 -7.1149 -0.9067 9.8334

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