GENERAL INFO

Title: terbinafine_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465126
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -870.718803342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5484 9.3255 -2.8011 11.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9091 -91.7717 -126.2272 -18.1035 0.9208 -1.2408

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Energies

Energy Value Units
SCF Done: -870.718803342 Eh
Zero-point correction 0.419733 Eh
Thermal correction to Energy 0.441597 Eh
Thermal correction to Enthalpy 0.442541 Eh
Thermal correction to Gibbs Free Energy 0.365802 Eh
Sum of electronic and zero-point Energies -870.299070 Eh
Sum of electronic and thermal Energies -870.277206 Eh
Sum of electronic and thermal Enthalpies -870.276262 Eh
Sum of electronic and thermal Free Energies -870.353001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5484 9.3255 -2.8011 11.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9092 -91.7717 -126.2272 -18.1035 0.9208 -1.2408

JOB |

Energies

Energy Value Units
SCF Done: -870.718803342 Eh

Energy Value Units
HF -870.7188033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5484 9.3255 -2.8011 11.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9091 -91.7717 -126.2272 -18.1035 0.9208 -1.2408

JOB |

Energies

Energy Value Units
SCF Done: -870.718803342 Eh

Energy Value Units
HF -870.7188033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5484 9.3255 -2.8011 11.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9091 -91.7717 -126.2272 -18.1035 0.9208 -1.2408

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.776948334 Eh

Energy Value Units
HF -870.7769483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5358 9.3209 -2.7981 11.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9665 -91.7977 -125.9156 -18.1298 0.9870 -1.4391

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