GENERAL INFO

Title: terbinafine_CONF273_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465109
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: -870.597498481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 0.1593 2.6977 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809

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Energies

Energy Value Units
SCF Done: -870.597498481 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 0.361347 Eh
Sum of electronic and zero-point Energies -870.183449 Eh
Sum of electronic and thermal Energies -870.160175 Eh
Sum of electronic and thermal Enthalpies -870.159231 Eh
Sum of electronic and thermal Free Energies -870.236152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 0.1593 2.6977 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809

JOB |

Energies

Energy Value Units
SCF Done: -870.597498481 Eh

Energy Value Units
HF -870.5974985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 0.1593 2.6977 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809

JOB |

Energies

Energy Value Units
SCF Done: -870.597498481 Eh

Energy Value Units
HF -870.5974985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 0.1593 2.6977 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2823 -105.3640 -118.9643 1.0473 9.3076 4.6809

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.656337185 Eh

Energy Value Units
HF -870.6563372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4239 0.1856 2.6806 2.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9978 -105.4040 -118.4893 1.1540 9.0472 4.5671

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