GENERAL INFO

Title: terbinafine_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431825
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: -870.250803887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 0.4457 -0.7225 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0764 -139.5008 -125.8453 8.3844 7.2086 -0.8715

JOB |

Energies

Energy Value Units
SCF Done: -870.250803887 Eh
Zero-point correction 0.403567 Eh
Thermal correction to Energy 0.425377 Eh
Thermal correction to Enthalpy 0.426322 Eh
Thermal correction to Gibbs Free Energy 0.350845 Eh
Sum of electronic and zero-point Energies -869.847237 Eh
Sum of electronic and thermal Energies -869.825427 Eh
Sum of electronic and thermal Enthalpies -869.824482 Eh
Sum of electronic and thermal Free Energies -869.899959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 0.4457 -0.7225 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0764 -139.5008 -125.8453 8.3844 7.2086 -0.8715

JOB |

Energies

Energy Value Units
SCF Done: -870.250803887 Eh

Energy Value Units
HF -870.2508039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 0.4457 -0.7225 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0764 -139.5008 -125.8453 8.3844 7.2086 -0.8715

JOB |

Energies

Energy Value Units
SCF Done: -870.250803887 Eh

Energy Value Units
HF -870.2508039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5772 0.4457 -0.7225 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0764 -139.5008 -125.8453 8.3844 7.2086 -0.8715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.308768460 Eh

Energy Value Units
HF -870.3087685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5704 0.4317 -0.6706 0.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3504 -139.1888 -125.9332 8.1375 6.9616 -0.9311

Report data Creative Commons License
This HTML file Creative Commons License