GENERAL INFO

Title: terbinafine_CONF105_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466137
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

JOB |

Energies

Energy Value Units
SCF Done: -870.596214980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -0.9846 2.8010 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4221 -104.9874 -118.6549 -0.6804 11.0002 -2.1699

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Energies

Energy Value Units
SCF Done: -870.596214979 Eh
Zero-point correction 0.414013 Eh
Thermal correction to Energy 0.437257 Eh
Thermal correction to Enthalpy 0.438201 Eh
Thermal correction to Gibbs Free Energy 0.361441 Eh
Sum of electronic and zero-point Energies -870.182202 Eh
Sum of electronic and thermal Energies -870.158958 Eh
Sum of electronic and thermal Enthalpies -870.158014 Eh
Sum of electronic and thermal Free Energies -870.234774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -0.9846 2.8010 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4221 -104.9874 -118.6549 -0.6805 11.0002 -2.1699

JOB |

Energies

Energy Value Units
SCF Done: -870.596214980 Eh

Energy Value Units
HF -870.596215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -0.9846 2.8010 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4221 -104.9874 -118.6549 -0.6805 11.0002 -2.1699

JOB |

Energies

Energy Value Units
SCF Done: -870.596214979 Eh

Energy Value Units
HF -870.596215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -0.9846 2.8010 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4221 -104.9874 -118.6549 -0.6805 11.0002 -2.1699

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.655301992 Eh

Energy Value Units
HF -870.655302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 -1.0017 2.7758 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0905 -105.0436 -118.1884 -0.6646 10.7225 -2.1543

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