GENERAL INFO

Title: terbinafine_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431836
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: -870.243105809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0535 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0190 -126.9443 -135.6778 -4.0939 2.2264 -3.0433

JOB |

Energies

Energy Value Units
SCF Done: -870.243105809 Eh
Zero-point correction 0.403507 Eh
Thermal correction to Energy 0.425531 Eh
Thermal correction to Enthalpy 0.426475 Eh
Thermal correction to Gibbs Free Energy 0.348284 Eh
Sum of electronic and zero-point Energies -869.839599 Eh
Sum of electronic and thermal Energies -869.817575 Eh
Sum of electronic and thermal Enthalpies -869.816631 Eh
Sum of electronic and thermal Free Energies -869.894822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0535 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0190 -126.9443 -135.6778 -4.0939 2.2264 -3.0434

JOB |

Energies

Energy Value Units
SCF Done: -870.243105809 Eh

Energy Value Units
HF -870.2431058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0535 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0190 -126.9443 -135.6778 -4.0939 2.2264 -3.0433

JOB |

Energies

Energy Value Units
SCF Done: -870.243105809 Eh

Energy Value Units
HF -870.2431058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.3109 0.0535 0.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0190 -126.9443 -135.6778 -4.0939 2.2264 -3.0433

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -870.302183085 Eh

Energy Value Units
HF -870.3021831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -0.2945 0.0408 0.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2922 -127.1911 -135.4399 -4.1099 2.0888 -2.8598

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