GENERAL INFO

Title: terbinafine_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431837
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: -870.243204626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2900 -0.2306 0.0387 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9589 -126.6414 -131.7333 -1.7481 -4.8938 1.1169

JOB |

Energies

Energy Value Units
SCF Done: -870.243204626 Eh
Zero-point correction 0.403373 Eh
Thermal correction to Energy 0.425433 Eh
Thermal correction to Enthalpy 0.426377 Eh
Thermal correction to Gibbs Free Energy 0.348946 Eh
Sum of electronic and zero-point Energies -869.839832 Eh
Sum of electronic and thermal Energies -869.817772 Eh
Sum of electronic and thermal Enthalpies -869.816828 Eh
Sum of electronic and thermal Free Energies -869.894258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2900 -0.2306 0.0387 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9589 -126.6414 -131.7333 -1.7481 -4.8938 1.1168

JOB |

Energies

Energy Value Units
SCF Done: -870.243204626 Eh

Energy Value Units
HF -870.2432046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2900 -0.2306 0.0387 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9589 -126.6414 -131.7333 -1.7481 -4.8938 1.1169

JOB |

Energies

Energy Value Units
SCF Done: -870.243204626 Eh

Energy Value Units
HF -870.2432046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2900 -0.2306 0.0387 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9589 -126.6414 -131.7333 -1.7481 -4.8938 1.1169

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.302089842 Eh

Energy Value Units
HF -870.3020898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2954 -0.2114 0.0515 0.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8462 -126.8930 -131.7679 -1.8753 -4.6259 1.0665

Report data Creative Commons License
This HTML file Creative Commons License