GENERAL INFO

Title: naftifine_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465095
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: -868.355790985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 -3.5715 2.1192 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6823 -103.9032 -126.1935 -1.4417 3.1791 -0.8444

JOB |

Energies

Energy Value Units
SCF Done: -868.355790985 Eh
Zero-point correction 0.378471 Eh
Thermal correction to Energy 0.397453 Eh
Thermal correction to Enthalpy 0.398397 Eh
Thermal correction to Gibbs Free Energy 0.328317 Eh
Sum of electronic and zero-point Energies -867.977320 Eh
Sum of electronic and thermal Energies -867.958338 Eh
Sum of electronic and thermal Enthalpies -867.957394 Eh
Sum of electronic and thermal Free Energies -868.027474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 -3.5715 2.1192 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6823 -103.9032 -126.1935 -1.4416 3.1791 -0.8444

JOB |

Energies

Energy Value Units
SCF Done: -868.355790985 Eh

Energy Value Units
HF -868.355791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 -3.5715 2.1192 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6823 -103.9032 -126.1935 -1.4417 3.1791 -0.8444

JOB |

Energies

Energy Value Units
SCF Done: -868.355790985 Eh

Energy Value Units
HF -868.355791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 -3.5715 2.1192 4.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6823 -103.9032 -126.1935 -1.4417 3.1791 -0.8444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -868.414813414 Eh

Energy Value Units
HF -868.4148134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1095 -3.5737 2.1358 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7526 -104.1086 -125.8263 -1.3929 3.0353 -0.8439

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