GENERAL INFO

Title: terbinafine_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431827
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H25N
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: -870.250811850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 0.4295 -0.7489 1.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0777 -139.5819 -125.7477 -8.4920 -7.0056 -0.4441

JOB |

Energies

Energy Value Units
SCF Done: -870.250811850 Eh
Zero-point correction 0.403598 Eh
Thermal correction to Energy 0.425388 Eh
Thermal correction to Enthalpy 0.426332 Eh
Thermal correction to Gibbs Free Energy 0.351389 Eh
Sum of electronic and zero-point Energies -869.847214 Eh
Sum of electronic and thermal Energies -869.825424 Eh
Sum of electronic and thermal Enthalpies -869.824480 Eh
Sum of electronic and thermal Free Energies -869.899423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 0.4295 -0.7489 1.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0777 -139.5819 -125.7477 -8.4920 -7.0056 -0.4441

JOB |

Energies

Energy Value Units
SCF Done: -870.250811850 Eh

Energy Value Units
HF -870.2508119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 0.4295 -0.7489 1.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0777 -139.5819 -125.7477 -8.4920 -7.0056 -0.4441

JOB |

Energies

Energy Value Units
SCF Done: -870.250811850 Eh

Energy Value Units
HF -870.2508119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 0.4295 -0.7489 1.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0777 -139.5819 -125.7477 -8.4920 -7.0056 -0.4441

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.308762447 Eh

Energy Value Units
HF -870.3087624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5524 0.4169 -0.6967 0.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3487 -139.2725 -125.8359 -8.2418 -6.7626 -0.5155

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