GENERAL INFO

Title: terbinafine_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431829
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

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Energies

Energy Value Units
SCF Done: -870.261295641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -0.6453 -0.0890 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7984 -122.9031 -134.2876 4.5281 -2.7800 -0.0973

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Energies

Energy Value Units
SCF Done: -870.261295641 Eh
Zero-point correction 0.402934 Eh
Thermal correction to Energy 0.425042 Eh
Thermal correction to Enthalpy 0.425986 Eh
Thermal correction to Gibbs Free Energy 0.347783 Eh
Sum of electronic and zero-point Energies -869.858362 Eh
Sum of electronic and thermal Energies -869.836254 Eh
Sum of electronic and thermal Enthalpies -869.835309 Eh
Sum of electronic and thermal Free Energies -869.913512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -0.6453 -0.0890 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7984 -122.9031 -134.2876 4.5281 -2.7800 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -870.261295641 Eh

Energy Value Units
HF -870.2612956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -0.6453 -0.0890 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7985 -122.9031 -134.2876 4.5281 -2.7800 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -870.261295641 Eh

Energy Value Units
HF -870.2612956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4946 -0.6453 -0.0890 0.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7985 -122.9031 -134.2876 4.5281 -2.7800 -0.0973

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.319397712 Eh

Energy Value Units
HF -870.3193977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 -0.6050 -0.0882 0.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0175 -123.1261 -134.1486 4.5740 -2.5297 -0.0674

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