GENERAL INFO

Title: terbinafine_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466153
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: -870.718699696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0207 9.6398 -2.5260 11.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2802 -90.1713 -127.4685 -20.2134 1.1319 -1.0577

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Energies

Energy Value Units
SCF Done: -870.718699696 Eh
Zero-point correction 0.419661 Eh
Thermal correction to Energy 0.441533 Eh
Thermal correction to Enthalpy 0.442478 Eh
Thermal correction to Gibbs Free Energy 0.366125 Eh
Sum of electronic and zero-point Energies -870.299039 Eh
Sum of electronic and thermal Energies -870.277166 Eh
Sum of electronic and thermal Enthalpies -870.276222 Eh
Sum of electronic and thermal Free Energies -870.352575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0207 9.6398 -2.5260 11.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2802 -90.1712 -127.4684 -20.2134 1.1319 -1.0577

JOB |

Energies

Energy Value Units
SCF Done: -870.718699696 Eh

Energy Value Units
HF -870.7186997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0207 9.6398 -2.5260 11.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2802 -90.1713 -127.4685 -20.2134 1.1319 -1.0577

JOB |

Energies

Energy Value Units
SCF Done: -870.718699696 Eh

Energy Value Units
HF -870.7186997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0207 9.6398 -2.5260 11.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2802 -90.1713 -127.4685 -20.2134 1.1319 -1.0577

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.776828370 Eh

Energy Value Units
HF -870.7768284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0083 9.6415 -2.5227 11.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3339 -90.2009 -127.1338 -20.2157 1.1779 -1.2444

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