GENERAL INFO

Title: terbinafine_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466155
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: -870.717740919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2246 -5.1411 -4.6622 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2025 -108.8035 -113.9701 -3.0778 1.2175 4.0033

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Energies

Energy Value Units
SCF Done: -870.717740919 Eh
Zero-point correction 0.419428 Eh
Thermal correction to Energy 0.441401 Eh
Thermal correction to Enthalpy 0.442345 Eh
Thermal correction to Gibbs Free Energy 0.365250 Eh
Sum of electronic and zero-point Energies -870.298313 Eh
Sum of electronic and thermal Energies -870.276340 Eh
Sum of electronic and thermal Enthalpies -870.275396 Eh
Sum of electronic and thermal Free Energies -870.352491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2246 -5.1411 -4.6622 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2024 -108.8035 -113.9701 -3.0779 1.2175 4.0033

JOB |

Energies

Energy Value Units
SCF Done: -870.717740919 Eh

Energy Value Units
HF -870.7177409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2246 -5.1411 -4.6622 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2025 -108.8035 -113.9701 -3.0778 1.2175 4.0033

JOB |

Energies

Energy Value Units
SCF Done: -870.717740919 Eh

Energy Value Units
HF -870.7177409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2246 -5.1411 -4.6622 7.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2025 -108.8035 -113.9701 -3.0778 1.2175 4.0033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.775852057 Eh

Energy Value Units
HF -870.7758521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2318 -5.1358 -4.6682 7.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9039 -108.8365 -113.9291 -3.2907 1.0409 4.0863

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