GENERAL INFO

Title: naftifine_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432082
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: -867.888331511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -0.3078 -1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5098 -137.3013 -122.4793 -7.3910 -1.0622 10.1724

JOB |

Energies

Energy Value Units
SCF Done: -867.888331511 Eh
Zero-point correction 0.362827 Eh
Thermal correction to Energy 0.381510 Eh
Thermal correction to Enthalpy 0.382454 Eh
Thermal correction to Gibbs Free Energy 0.314835 Eh
Sum of electronic and zero-point Energies -867.525504 Eh
Sum of electronic and thermal Energies -867.506821 Eh
Sum of electronic and thermal Enthalpies -867.505877 Eh
Sum of electronic and thermal Free Energies -867.573496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -0.3078 -1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5098 -137.3013 -122.4794 -7.3910 -1.0622 10.1724

JOB |

Energies

Energy Value Units
SCF Done: -867.888331511 Eh

Energy Value Units
HF -867.8883315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -0.3078 -1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5098 -137.3013 -122.4793 -7.3910 -1.0622 10.1724

JOB |

Energies

Energy Value Units
SCF Done: -867.888331511 Eh

Energy Value Units
HF -867.8883315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -0.3078 -1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5098 -137.3013 -122.4793 -7.3910 -1.0622 10.1724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.947278533 Eh

Energy Value Units
HF -867.9472785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8990 -0.2997 -1.2380 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8660 -137.0120 -122.5242 -7.1150 -0.9092 9.8256

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