GENERAL INFO

Title: terbinafine_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431826
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H25N
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: 0 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: -870.250803909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5770 0.4456 -0.7227 1.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0759 -139.5008 -125.8456 -8.3842 -7.2081 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -870.250803909 Eh
Zero-point correction 0.403567 Eh
Thermal correction to Energy 0.425377 Eh
Thermal correction to Enthalpy 0.426321 Eh
Thermal correction to Gibbs Free Energy 0.350851 Eh
Sum of electronic and zero-point Energies -869.847237 Eh
Sum of electronic and thermal Energies -869.825427 Eh
Sum of electronic and thermal Enthalpies -869.824483 Eh
Sum of electronic and thermal Free Energies -869.899953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5770 0.4456 -0.7227 1.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0759 -139.5008 -125.8455 -8.3842 -7.2081 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -870.250803909 Eh

Energy Value Units
HF -870.2508039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5770 0.4456 -0.7227 1.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0759 -139.5008 -125.8456 -8.3842 -7.2081 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -870.250803909 Eh

Energy Value Units
HF -870.2508039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5770 0.4456 -0.7227 1.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0759 -139.5008 -125.8456 -8.3842 -7.2081 -0.8712

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.308768364 Eh

Energy Value Units
HF -870.3087684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5702 0.4316 -0.6708 0.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3498 -139.1889 -125.9334 -8.1373 -6.9611 -0.9308

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