GENERAL INFO

Title: naftifine_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465093
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: -868.355857835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -4.5990 4.8858 6.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -105.3595 -114.6078 4.8982 -4.2991 -3.9446

JOB |

Energies

Energy Value Units
SCF Done: -868.355857835 Eh
Zero-point correction 0.378486 Eh
Thermal correction to Energy 0.397437 Eh
Thermal correction to Enthalpy 0.398381 Eh
Thermal correction to Gibbs Free Energy 0.327849 Eh
Sum of electronic and zero-point Energies -867.977372 Eh
Sum of electronic and thermal Energies -867.958421 Eh
Sum of electronic and thermal Enthalpies -867.957477 Eh
Sum of electronic and thermal Free Energies -868.028008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -4.5990 4.8858 6.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -105.3595 -114.6078 4.8982 -4.2991 -3.9446

JOB |

Energies

Energy Value Units
SCF Done: -868.355857835 Eh

Energy Value Units
HF -868.3558578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -4.5990 4.8858 6.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -105.3595 -114.6078 4.8982 -4.2991 -3.9446

JOB |

Energies

Energy Value Units
SCF Done: -868.355857835 Eh

Energy Value Units
HF -868.3558578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -4.5990 4.8858 6.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2070 -105.3595 -114.6078 4.8982 -4.2991 -3.9446

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -868.414856591 Eh

Energy Value Units
HF -868.4148566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 -4.6084 4.8915 6.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1325 -105.4868 -114.4351 4.7246 -4.1173 -3.9971

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