GENERAL INFO

Title: naftifine_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432083
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: -867.888331554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 -0.3078 1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5099 -137.2998 -122.4822 7.3904 -1.0621 -10.1744

JOB |

Energies

Energy Value Units
SCF Done: -867.888331554 Eh
Zero-point correction 0.362829 Eh
Thermal correction to Energy 0.381511 Eh
Thermal correction to Enthalpy 0.382455 Eh
Thermal correction to Gibbs Free Energy 0.314843 Eh
Sum of electronic and zero-point Energies -867.525503 Eh
Sum of electronic and thermal Energies -867.506821 Eh
Sum of electronic and thermal Enthalpies -867.505876 Eh
Sum of electronic and thermal Free Energies -867.573489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 -0.3078 1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5099 -137.2998 -122.4822 7.3904 -1.0621 -10.1744

JOB |

Energies

Energy Value Units
SCF Done: -867.888331553 Eh

Energy Value Units
HF -867.8883316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 -0.3078 1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5099 -137.2998 -122.4822 7.3904 -1.0621 -10.1744

JOB |

Energies

Energy Value Units
SCF Done: -867.888331553 Eh

Energy Value Units
HF -867.8883316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 -0.3078 1.2910 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5099 -137.2998 -122.4822 7.3904 -1.0621 -10.1744

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.947278780 Eh

Energy Value Units
HF -867.9472788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8990 -0.2997 1.2381 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8661 -137.0105 -122.5270 7.1145 -0.9090 -9.8276

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