GENERAL INFO

Title: terbinafine_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431838
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: -870.243195940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 -0.2303 -0.0372 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9578 -126.6407 -131.7337 1.7481 -4.8828 -1.1149

JOB |

Energies

Energy Value Units
SCF Done: -870.243195940 Eh
Zero-point correction 0.403344 Eh
Thermal correction to Energy 0.424485 Eh
Thermal correction to Enthalpy 0.425429 Eh
Thermal correction to Gibbs Free Energy 0.351840 Eh
Sum of electronic and zero-point Energies -869.839852 Eh
Sum of electronic and thermal Energies -869.818711 Eh
Sum of electronic and thermal Enthalpies -869.817767 Eh
Sum of electronic and thermal Free Energies -869.891356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 -0.2303 -0.0372 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9578 -126.6407 -131.7337 1.7481 -4.8828 -1.1149

JOB |

Energies

Energy Value Units
SCF Done: -870.243195940 Eh

Energy Value Units
HF -870.2431959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 -0.2303 -0.0372 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9578 -126.6407 -131.7337 1.7481 -4.8829 -1.1149

JOB |

Energies

Energy Value Units
SCF Done: -870.243195940 Eh

Energy Value Units
HF -870.2431959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2904 -0.2303 -0.0372 0.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9578 -126.6407 -131.7337 1.7481 -4.8829 -1.1149

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.302081712 Eh

Energy Value Units
HF -870.3020817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 -0.2113 -0.0500 0.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8451 -126.8924 -131.7686 1.8740 -4.6142 -1.0639

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