GENERAL INFO

Title: naftifine_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432085
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -867.898005832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -1.1323 0.3717 1.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2049 -117.7197 -133.0283 3.6892 0.7172 -6.5142

JOB |

Energies

Energy Value Units
SCF Done: -867.898005831 Eh
Zero-point correction 0.362649 Eh
Thermal correction to Energy 0.381366 Eh
Thermal correction to Enthalpy 0.382310 Eh
Thermal correction to Gibbs Free Energy 0.313585 Eh
Sum of electronic and zero-point Energies -867.535357 Eh
Sum of electronic and thermal Energies -867.516640 Eh
Sum of electronic and thermal Enthalpies -867.515696 Eh
Sum of electronic and thermal Free Energies -867.584421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -1.1323 0.3717 1.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2049 -117.7197 -133.0283 3.6892 0.7173 -6.5142

JOB |

Energies

Energy Value Units
SCF Done: -867.898005831 Eh

Energy Value Units
HF -867.8980058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -1.1323 0.3717 1.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2049 -117.7197 -133.0283 3.6892 0.7172 -6.5142

JOB |

Energies

Energy Value Units
SCF Done: -867.898005831 Eh

Energy Value Units
HF -867.8980058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -1.1323 0.3717 1.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2049 -117.7197 -133.0283 3.6892 0.7172 -6.5142

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -867.957147479 Eh

Energy Value Units
HF -867.9571475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1409 -1.1285 0.3441 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5790 -118.1114 -132.7232 3.5551 0.6947 -6.2868

Report data Creative Commons License
This HTML file Creative Commons License