GENERAL INFO

Title: terbinafine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431824
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: -870.251057717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 -0.2170 0.6536 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5456 -136.4424 -128.7701 11.5912 0.8794 -5.7875

JOB |

Energies

Energy Value Units
SCF Done: -870.251057717 Eh
Zero-point correction 0.403547 Eh
Thermal correction to Energy 0.425248 Eh
Thermal correction to Enthalpy 0.426192 Eh
Thermal correction to Gibbs Free Energy 0.352915 Eh
Sum of electronic and zero-point Energies -869.847511 Eh
Sum of electronic and thermal Energies -869.825810 Eh
Sum of electronic and thermal Enthalpies -869.824866 Eh
Sum of electronic and thermal Free Energies -869.898143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 -0.2170 0.6536 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5456 -136.4424 -128.7701 11.5912 0.8794 -5.7875

JOB |

Energies

Energy Value Units
SCF Done: -870.251057717 Eh

Energy Value Units
HF -870.2510577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 -0.2170 0.6536 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5456 -136.4424 -128.7701 11.5912 0.8794 -5.7875

JOB |

Energies

Energy Value Units
SCF Done: -870.251057717 Eh

Energy Value Units
HF -870.2510577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 -0.2170 0.6536 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5456 -136.4424 -128.7701 11.5912 0.8794 -5.7875

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.309040602 Eh

Energy Value Units
HF -870.3090406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7748 -0.1810 0.6199 1.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8937 -136.2727 -128.7359 11.2535 0.8588 -5.6265

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