GENERAL INFO

Title: terbinafine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465124
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

JOB |

Energies

Energy Value Units
SCF Done: -870.720725962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4863 -3.8944 -3.1611 15.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7390 -125.0837 -115.5723 -23.9781 -13.7845 -3.2283

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Energies

Energy Value Units
SCF Done: -870.720725962 Eh
Zero-point correction 0.419776 Eh
Thermal correction to Energy 0.441447 Eh
Thermal correction to Enthalpy 0.442392 Eh
Thermal correction to Gibbs Free Energy 0.369470 Eh
Sum of electronic and zero-point Energies -870.300950 Eh
Sum of electronic and thermal Energies -870.279279 Eh
Sum of electronic and thermal Enthalpies -870.278334 Eh
Sum of electronic and thermal Free Energies -870.351256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4863 -3.8944 -3.1611 15.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7390 -125.0838 -115.5723 -23.9781 -13.7845 -3.2283

JOB |

Energies

Energy Value Units
SCF Done: -870.720725962 Eh

Energy Value Units
HF -870.720726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4863 -3.8944 -3.1611 15.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7391 -125.0837 -115.5723 -23.9781 -13.7845 -3.2283

JOB |

Energies

Energy Value Units
SCF Done: -870.720725962 Eh

Energy Value Units
HF -870.720726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4863 -3.8944 -3.1611 15.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7391 -125.0837 -115.5723 -23.9781 -13.7845 -3.2283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.778846293 Eh

Energy Value Units
HF -870.7788463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4820 -3.8773 -3.1522 15.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7574 -124.7242 -115.5652 -23.7459 -13.6867 -3.0216

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