GENERAL INFO

Title: terbinafine_CONF311_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466142
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: -870.597497990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.1634 -2.7021 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747

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Energies

Energy Value Units
SCF Done: -870.597497990 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 0.361343 Eh
Sum of electronic and zero-point Energies -870.183448 Eh
Sum of electronic and thermal Energies -870.160174 Eh
Sum of electronic and thermal Enthalpies -870.159230 Eh
Sum of electronic and thermal Free Energies -870.236155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.1634 -2.7021 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747

JOB |

Energies

Energy Value Units
SCF Done: -870.597497989 Eh

Energy Value Units
HF -870.597498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.1634 -2.7021 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747

JOB |

Energies

Energy Value Units
SCF Done: -870.597497990 Eh

Energy Value Units
HF -870.597498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4147 0.1634 -2.7021 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2857 -105.3663 -118.9527 -1.0620 9.3034 -4.6747

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.656337669 Eh

Energy Value Units
HF -870.6563377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 0.1897 -2.6849 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0009 -105.4067 -118.4778 -1.1687 9.0431 -4.5616

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