GENERAL INFO

Title: terbinafine_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431832
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -870.262191122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4253 -0.6797 0.3231 0.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3832 -121.3463 -136.6236 -7.2011 3.0223 -3.8640

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Energies

Energy Value Units
SCF Done: -870.262191122 Eh
Zero-point correction 0.403465 Eh
Thermal correction to Energy 0.425370 Eh
Thermal correction to Enthalpy 0.426315 Eh
Thermal correction to Gibbs Free Energy 0.349642 Eh
Sum of electronic and zero-point Energies -869.858726 Eh
Sum of electronic and thermal Energies -869.836821 Eh
Sum of electronic and thermal Enthalpies -869.835876 Eh
Sum of electronic and thermal Free Energies -869.912549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4253 -0.6797 0.3231 0.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3832 -121.3463 -136.6236 -7.2010 3.0223 -3.8640

JOB |

Energies

Energy Value Units
SCF Done: -870.262191122 Eh

Energy Value Units
HF -870.2621911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4253 -0.6797 0.3231 0.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3832 -121.3463 -136.6236 -7.2011 3.0223 -3.8640

JOB |

Energies

Energy Value Units
SCF Done: -870.262191122 Eh

Energy Value Units
HF -870.2621911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4253 -0.6797 0.3231 0.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3832 -121.3463 -136.6236 -7.2011 3.0223 -3.8640

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.320337484 Eh

Energy Value Units
HF -870.3203375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4446 -0.6572 0.2987 0.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6858 -121.6583 -136.3265 -7.1858 2.8965 -3.7089

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