GENERAL INFO

Title: terbinafine_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465117
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: -870.726209784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9012 9.0663 -2.2784 11.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6632 -90.2489 -127.3514 -19.2035 1.1274 -0.9699

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Energies

Energy Value Units
SCF Done: -870.726209784 Eh
Zero-point correction 0.420075 Eh
Thermal correction to Energy 0.441830 Eh
Thermal correction to Enthalpy 0.442774 Eh
Thermal correction to Gibbs Free Energy 0.366855 Eh
Sum of electronic and zero-point Energies -870.306135 Eh
Sum of electronic and thermal Energies -870.284380 Eh
Sum of electronic and thermal Enthalpies -870.283436 Eh
Sum of electronic and thermal Free Energies -870.359354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9012 9.0663 -2.2784 11.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6633 -90.2490 -127.3514 -19.2035 1.1274 -0.9700

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Energies

Energy Value Units
SCF Done: -870.726209784 Eh

Energy Value Units
HF -870.7262098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9012 9.0663 -2.2784 11.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6632 -90.2489 -127.3514 -19.2035 1.1274 -0.9699

JOB |

Energies

Energy Value Units
SCF Done: -870.726209784 Eh

Energy Value Units
HF -870.7262098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9012 9.0663 -2.2784 11.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6632 -90.2489 -127.3514 -19.2035 1.1274 -0.9699

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.784423034 Eh

Energy Value Units
HF -870.784423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8841 9.0592 -2.2675 11.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6613 -90.2472 -127.0106 -19.1571 1.1581 -1.1776

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