GENERAL INFO

Title: terbinafine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431828
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: -870.251057692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.2169 0.6547 1.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5496 -136.4242 -128.7841 11.5938 0.8847 -5.7974

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Energies

Energy Value Units
SCF Done: -870.251057692 Eh
Zero-point correction 0.403545 Eh
Thermal correction to Energy 0.425247 Eh
Thermal correction to Enthalpy 0.426191 Eh
Thermal correction to Gibbs Free Energy 0.352912 Eh
Sum of electronic and zero-point Energies -869.847513 Eh
Sum of electronic and thermal Energies -869.825811 Eh
Sum of electronic and thermal Enthalpies -869.824867 Eh
Sum of electronic and thermal Free Energies -869.898145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.2169 0.6547 1.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5495 -136.4242 -128.7841 11.5938 0.8847 -5.7974

JOB |

Energies

Energy Value Units
SCF Done: -870.251057692 Eh

Energy Value Units
HF -870.2510577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.2169 0.6547 1.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5496 -136.4242 -128.7841 11.5938 0.8847 -5.7974

JOB |

Energies

Energy Value Units
SCF Done: -870.251057692 Eh

Energy Value Units
HF -870.2510577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.2169 0.6547 1.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5496 -136.4242 -128.7841 11.5938 0.8847 -5.7974

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.309040407 Eh

Energy Value Units
HF -870.3090404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7750 -0.1809 0.6209 1.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8973 -136.2549 -128.7495 11.2560 0.8642 -5.6361

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