GENERAL INFO

Title: terbinafine_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H25N
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.243105797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0533 0.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0177 -126.9434 -135.6796 -4.0949 2.2266 -3.0429

JOB |

Energies

Energy Value Units
SCF Done: -870.243105797 Eh
Zero-point correction 0.403507 Eh
Thermal correction to Energy 0.425530 Eh
Thermal correction to Enthalpy 0.426474 Eh
Thermal correction to Gibbs Free Energy 0.348307 Eh
Sum of electronic and zero-point Energies -869.839599 Eh
Sum of electronic and thermal Energies -869.817576 Eh
Sum of electronic and thermal Enthalpies -869.816631 Eh
Sum of electronic and thermal Free Energies -869.894799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0533 0.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0177 -126.9434 -135.6796 -4.0949 2.2265 -3.0429

JOB |

Energies

Energy Value Units
SCF Done: -870.243105797 Eh

Energy Value Units
HF -870.2431058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0533 0.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0177 -126.9433 -135.6796 -4.0949 2.2266 -3.0429

JOB |

Energies

Energy Value Units
SCF Done: -870.243105797 Eh

Energy Value Units
HF -870.2431058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0533 0.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0177 -126.9433 -135.6796 -4.0949 2.2266 -3.0429

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.302182839 Eh

Energy Value Units
HF -870.3021828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.2946 0.0407 0.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2909 -127.1903 -135.4416 -4.1108 2.0890 -2.8594

Report data Creative Commons License
This HTML file Creative Commons License