GENERAL INFO

Title: terbinafine_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465114
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: -870.636688879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 -3.4943 2.5823 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0027 -104.7355 -114.3088 -0.0002 3.3052 -3.7413

JOB |

Energies

Energy Value Units
SCF Done: -870.636688879 Eh
Zero-point correction 0.418923 Eh
Thermal correction to Energy 0.441058 Eh
Thermal correction to Enthalpy 0.442002 Eh
Thermal correction to Gibbs Free Energy 0.364556 Eh
Sum of electronic and zero-point Energies -870.217766 Eh
Sum of electronic and thermal Energies -870.195631 Eh
Sum of electronic and thermal Enthalpies -870.194687 Eh
Sum of electronic and thermal Free Energies -870.272133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 -3.4943 2.5823 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0026 -104.7355 -114.3088 -0.0002 3.3052 -3.7412

JOB |

Energies

Energy Value Units
SCF Done: -870.636688879 Eh

Energy Value Units
HF -870.6366889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 -3.4943 2.5823 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0027 -104.7355 -114.3088 -0.0002 3.3052 -3.7413

JOB |

Energies

Energy Value Units
SCF Done: -870.636688879 Eh

Energy Value Units
HF -870.6366889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 -3.4943 2.5823 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0027 -104.7355 -114.3088 -0.0002 3.3052 -3.7413

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.695852161 Eh

Energy Value Units
HF -870.6958522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7272 -3.4577 2.5579 5.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1414 -104.7939 -114.1913 0.1372 3.1028 -3.8004

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