GENERAL INFO

Title: terbinafine_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431831
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: -870.262141648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4215 -0.6816 0.3348 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4097 -121.3459 -136.6087 -7.1539 2.9490 -3.8809

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Energies

Energy Value Units
SCF Done: -870.262141648 Eh
Zero-point correction 0.403411 Eh
Thermal correction to Energy 0.425346 Eh
Thermal correction to Enthalpy 0.426290 Eh
Thermal correction to Gibbs Free Energy 0.348277 Eh
Sum of electronic and zero-point Energies -869.858731 Eh
Sum of electronic and thermal Energies -869.836795 Eh
Sum of electronic and thermal Enthalpies -869.835851 Eh
Sum of electronic and thermal Free Energies -869.913864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4215 -0.6816 0.3348 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4096 -121.3459 -136.6087 -7.1539 2.9490 -3.8809

JOB |

Energies

Energy Value Units
SCF Done: -870.262141648 Eh

Energy Value Units
HF -870.2621416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4215 -0.6816 0.3348 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4097 -121.3459 -136.6087 -7.1540 2.9490 -3.8809

JOB |

Energies

Energy Value Units
SCF Done: -870.262141648 Eh

Energy Value Units
HF -870.2621416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4215 -0.6816 0.3348 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4097 -121.3459 -136.6087 -7.1540 2.9490 -3.8809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.320291500 Eh

Energy Value Units
HF -870.3202915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4415 -0.6583 0.3103 0.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7121 -121.6557 -136.3132 -7.1404 2.8203 -3.7227

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