GENERAL INFO

Title: terbinafine_CONF320_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465113
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: -870.597498416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 0.1588 -2.6989 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2802 -105.3648 -118.9627 -1.0471 9.3064 -4.6823

JOB |

Energies

Energy Value Units
SCF Done: -870.597498416 Eh
Zero-point correction 0.414050 Eh
Thermal correction to Energy 0.437324 Eh
Thermal correction to Enthalpy 0.438268 Eh
Thermal correction to Gibbs Free Energy 0.361349 Eh
Sum of electronic and zero-point Energies -870.183448 Eh
Sum of electronic and thermal Energies -870.160175 Eh
Sum of electronic and thermal Enthalpies -870.159230 Eh
Sum of electronic and thermal Free Energies -870.236149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 0.1588 -2.6989 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2802 -105.3648 -118.9627 -1.0471 9.3064 -4.6823

JOB |

Energies

Energy Value Units
SCF Done: -870.597498416 Eh

Energy Value Units
HF -870.5974984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 0.1588 -2.6989 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2803 -105.3648 -118.9627 -1.0471 9.3064 -4.6823

JOB |

Energies

Energy Value Units
SCF Done: -870.597498416 Eh

Energy Value Units
HF -870.5974984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 0.1588 -2.6989 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2803 -105.3648 -118.9627 -1.0471 9.3064 -4.6823

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.656336619 Eh

Energy Value Units
HF -870.6563366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4238 0.1851 -2.6817 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9958 -105.4048 -118.4877 -1.1540 9.0460 -4.5685

Report data Creative Commons License
This HTML file Creative Commons License