GENERAL INFO

Title: terbinafine_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466138
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: -870.637602636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 -5.6582 -1.7633 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3198 -92.9933 -125.4219 -11.7549 -0.7104 0.0567

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Energies

Energy Value Units
SCF Done: -870.637602636 Eh
Zero-point correction 0.419203 Eh
Thermal correction to Energy 0.441244 Eh
Thermal correction to Enthalpy 0.442188 Eh
Thermal correction to Gibbs Free Energy 0.364768 Eh
Sum of electronic and zero-point Energies -870.218400 Eh
Sum of electronic and thermal Energies -870.196359 Eh
Sum of electronic and thermal Enthalpies -870.195415 Eh
Sum of electronic and thermal Free Energies -870.272834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 -5.6582 -1.7633 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3199 -92.9933 -125.4219 -11.7549 -0.7104 0.0566

JOB |

Energies

Energy Value Units
SCF Done: -870.637602636 Eh

Energy Value Units
HF -870.6376026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 -5.6582 -1.7633 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3198 -92.9933 -125.4219 -11.7549 -0.7104 0.0566

JOB |

Energies

Energy Value Units
SCF Done: -870.637602636 Eh

Energy Value Units
HF -870.6376026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 -5.6582 -1.7633 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3198 -92.9933 -125.4219 -11.7549 -0.7104 0.0566

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -870.696717749 Eh

Energy Value Units
HF -870.6967177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2485 -5.6113 -1.7460 7.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0540 -92.9394 -125.0447 -11.6223 -0.7391 0.2995

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