GENERAL INFO

Title: terbinafine_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466146
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: -870.636370842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -2.7084 -0.6108 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1488 -107.0405 -124.0634 1.4070 -4.4638 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -870.636370842 Eh
Zero-point correction 0.418903 Eh
Thermal correction to Energy 0.441066 Eh
Thermal correction to Enthalpy 0.442010 Eh
Thermal correction to Gibbs Free Energy 0.363611 Eh
Sum of electronic and zero-point Energies -870.217468 Eh
Sum of electronic and thermal Energies -870.195305 Eh
Sum of electronic and thermal Enthalpies -870.194361 Eh
Sum of electronic and thermal Free Energies -870.272760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -2.7084 -0.6108 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1488 -107.0405 -124.0634 1.4070 -4.4638 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -870.636370842 Eh

Energy Value Units
HF -870.6363708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -2.7084 -0.6108 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1488 -107.0405 -124.0634 1.4070 -4.4638 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -870.636370842 Eh

Energy Value Units
HF -870.6363708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -2.7084 -0.6108 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1488 -107.0405 -124.0634 1.4070 -4.4638 0.0201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.695517977 Eh

Energy Value Units
HF -870.695518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5267 -2.6742 -0.6283 3.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4068 -107.1286 -123.7138 1.4515 -4.2315 0.0678

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