GENERAL INFO

Title: terbinafine_CONF139_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466152
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: -870.665036179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8705 4.7938 0.9715 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5966 -106.9389 -123.6300 11.9773 2.5402 -1.1373

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Energies

Energy Value Units
SCF Done: -870.665036179 Eh
Zero-point correction 0.413861 Eh
Thermal correction to Energy 0.437056 Eh
Thermal correction to Enthalpy 0.438000 Eh
Thermal correction to Gibbs Free Energy 0.361073 Eh
Sum of electronic and zero-point Energies -870.251175 Eh
Sum of electronic and thermal Energies -870.227980 Eh
Sum of electronic and thermal Enthalpies -870.227036 Eh
Sum of electronic and thermal Free Energies -870.303963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8705 4.7938 0.9715 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5967 -106.9389 -123.6300 11.9773 2.5401 -1.1373

JOB |

Energies

Energy Value Units
SCF Done: -870.665036179 Eh

Energy Value Units
HF -870.6650362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8705 4.7938 0.9715 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5966 -106.9389 -123.6300 11.9773 2.5402 -1.1373

JOB |

Energies

Energy Value Units
SCF Done: -870.665036179 Eh

Energy Value Units
HF -870.6650362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8705 4.7938 0.9715 5.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5966 -106.9389 -123.6300 11.9773 2.5402 -1.1373

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.723360447 Eh

Energy Value Units
HF -870.7233604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8226 4.7770 1.0143 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9040 -106.8951 -123.3990 11.7199 2.7134 -1.0144

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