GENERAL INFO

Title: terbinafine_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465118
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: -870.725297540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3971 -5.4377 4.1263 7.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6022 -106.6281 -114.1852 2.9865 1.6420 -4.2174

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Energies

Energy Value Units
SCF Done: -870.725297540 Eh
Zero-point correction 0.420034 Eh
Thermal correction to Energy 0.440964 Eh
Thermal correction to Enthalpy 0.441908 Eh
Thermal correction to Gibbs Free Energy 0.369325 Eh
Sum of electronic and zero-point Energies -870.305264 Eh
Sum of electronic and thermal Energies -870.284334 Eh
Sum of electronic and thermal Enthalpies -870.283390 Eh
Sum of electronic and thermal Free Energies -870.355973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3971 -5.4377 4.1263 7.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6022 -106.6281 -114.1852 2.9865 1.6420 -4.2174

JOB |

Energies

Energy Value Units
SCF Done: -870.725297540 Eh

Energy Value Units
HF -870.7252975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3971 -5.4377 4.1263 7.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6022 -106.6281 -114.1852 2.9865 1.6419 -4.2174

JOB |

Energies

Energy Value Units
SCF Done: -870.725297540 Eh

Energy Value Units
HF -870.7252975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3971 -5.4377 4.1263 7.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6022 -106.6281 -114.1852 2.9865 1.6419 -4.2174

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.783489757 Eh

Energy Value Units
HF -870.7834898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4127 -5.4287 4.1239 7.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1395 -106.6743 -114.1468 3.1780 1.4710 -4.3043

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