GENERAL INFO

Title: terbinafine_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466150
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H26N
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -870.724933284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9280 -3.9978 -1.6865 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3981 -109.2942 -125.3000 4.1030 -3.0789 1.0758

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Energies

Energy Value Units
SCF Done: -870.724933284 Eh
Zero-point correction 0.419401 Eh
Thermal correction to Energy 0.440450 Eh
Thermal correction to Enthalpy 0.441394 Eh
Thermal correction to Gibbs Free Energy 0.368332 Eh
Sum of electronic and zero-point Energies -870.305533 Eh
Sum of electronic and thermal Energies -870.284484 Eh
Sum of electronic and thermal Enthalpies -870.283539 Eh
Sum of electronic and thermal Free Energies -870.356601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9280 -3.9978 -1.6865 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3982 -109.2942 -125.3000 4.1030 -3.0789 1.0758

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Energies

Energy Value Units
SCF Done: -870.724933284 Eh

Energy Value Units
HF -870.7249333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9280 -3.9978 -1.6865 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3981 -109.2942 -125.3000 4.1030 -3.0789 1.0758

JOB |

Energies

Energy Value Units
SCF Done: -870.724933284 Eh

Energy Value Units
HF -870.7249333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9280 -3.9978 -1.6865 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3981 -109.2942 -125.3000 4.1030 -3.0789 1.0758

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.783145163 Eh

Energy Value Units
HF -870.7831452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9325 -3.9886 -1.6972 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1392 -109.3936 -125.0291 4.1601 -2.8211 1.0944

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