GENERAL INFO

Title: terbinafine_CONF290_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466141
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

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Energies

Energy Value Units
SCF Done: -870.597452662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 0.0710 2.6637 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044

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Energies

Energy Value Units
SCF Done: -870.597452662 Eh
Zero-point correction 0.414014 Eh
Thermal correction to Energy 0.437317 Eh
Thermal correction to Enthalpy 0.438261 Eh
Thermal correction to Gibbs Free Energy 0.361114 Eh
Sum of electronic and zero-point Energies -870.183439 Eh
Sum of electronic and thermal Energies -870.160135 Eh
Sum of electronic and thermal Enthalpies -870.159191 Eh
Sum of electronic and thermal Free Energies -870.236338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 0.0710 2.6637 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044

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Energies

Energy Value Units
SCF Done: -870.597452662 Eh

Energy Value Units
HF -870.5974527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 0.0710 2.6637 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044

JOB |

Energies

Energy Value Units
SCF Done: -870.597452662 Eh

Energy Value Units
HF -870.5974527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 0.0710 2.6637 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8442 -105.4330 -119.1094 0.8441 9.0961 4.7044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.656318433 Eh

Energy Value Units
HF -870.6563184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3963 0.0992 2.6466 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5666 -105.4688 -118.6374 0.9647 8.8402 4.5864

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