GENERAL INFO

Title: terbinafine_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466149
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: -870.725286295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3970 -5.4474 4.1246 7.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5747 -106.6455 -114.1489 2.9229 1.6005 -4.2127

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Energies

Energy Value Units
SCF Done: -870.725286295 Eh
Zero-point correction 0.420023 Eh
Thermal correction to Energy 0.440938 Eh
Thermal correction to Enthalpy 0.441882 Eh
Thermal correction to Gibbs Free Energy 0.369376 Eh
Sum of electronic and zero-point Energies -870.305264 Eh
Sum of electronic and thermal Energies -870.284348 Eh
Sum of electronic and thermal Enthalpies -870.283404 Eh
Sum of electronic and thermal Free Energies -870.355911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3970 -5.4474 4.1246 7.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5747 -106.6455 -114.1489 2.9229 1.6005 -4.2127

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Energies

Energy Value Units
SCF Done: -870.725286295 Eh

Energy Value Units
HF -870.7252863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3970 -5.4475 4.1246 7.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5748 -106.6455 -114.1489 2.9229 1.6004 -4.2127

JOB |

Energies

Energy Value Units
SCF Done: -870.725286295 Eh

Energy Value Units
HF -870.7252863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3970 -5.4475 4.1246 7.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5748 -106.6455 -114.1489 2.9229 1.6004 -4.2127

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.783471600 Eh

Energy Value Units
HF -870.7834716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4125 -5.4389 4.1222 7.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1103 -106.6933 -114.1114 3.1121 1.4305 -4.2992

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